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

• ChemBase编号: 344973
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C26H35N3O5/c1-17-13-22(33-3)18(2)12-19(17)15-27-9-7-21-25(26(32)28-8-5-6-20(30)16-28)23(34-4)14-24(31)29(21)11-10-27/h12-14,20,30H,5-11,15-16H2,1-4H3
• InChIKey: PQWHWDQWAPUBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-[(3-hydroxy-1-piperidinyl)carbonyl]-9-methoxy-3-(4-methoxy-2,5-dimethylbenzyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 14.866877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95324
• LogD (pH = 7.4): 0.72739655
• Log P: 1.1512665
• 摩尔折射率: 133.848 cm^3
• 极化性: 50.281155 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3