10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 360239
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H35N3O4/c1-17-12-19(3)20(13-18(17)2)15-27-9-7-22-25(26(32)28-8-5-6-21(30)16-28)23(33-4)14-24(31)29(22)11-10-27/h12-14,21,30H,5-11,15-16H2,1-4H3
• InChIKey: FRYDLZHVMTUBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 10-[(3-hydroxy-1-piperidinyl)carbonyl]-9-methoxy-3-(2,4,5-trimethylbenzyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5613667
• LogD (pH = 7.4): 1.1909784
• Log P: 1.8223591
• Molar Refractivity: 132.426 cm^3
• Polarizability: 49.515305 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.97
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3