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

• ChemBase ID: 749124
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sc(cc1)C)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C22H29N3O4S/c1-15-5-6-17(30-15)14-23-9-7-18-21(22(28)24-8-3-4-16(26)13-24)19(29-2)12-20(27)25(18)11-10-23/h5-6,12,16,26H,3-4,7-11,13-14H2,1-2H3
• InChIKey: SLUTXHFUQSOJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(5-methylthiophen-2-yl)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-[(5-methylthiophen-2-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 10-[(3-hydroxy-1-piperidinyl)carbonyl]-9-methoxy-3-[(5-methyl-2-thienyl)methyl]-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): -1.3560208
• LogD (pH = 7.4): 0.3538413
• Log P: 0.84083706
• Molar Refractivity: 119.2486 cm^3
• Polarizability: 44.67517 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: 1.3
• LOG S: -3.16
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3