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

• ChemBase ID: 324689
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(ccs1)C)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H29N3O4S/c1-15-6-11-30-19(15)14-23-8-5-17-21(22(28)24-7-3-4-16(26)13-24)18(29-2)12-20(27)25(17)10-9-23/h6,11-12,16,26H,3-5,7-10,13-14H2,1-2H3
• InChIKey: VZPZZBJFPRNKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(3-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-[(3-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-[(3-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): -1.6409261
• LogD (pH = 7.4): 0.10526144
• Log P: 0.7083976
• Molar Refractivity: 119.2335 cm^3
• Polarizability: 44.671745 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: 1.25
• LOG S: -2.94
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3