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

• ChemBase编号: 719673
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(C)cccc1)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C24H31N3O4/c1-17-6-3-4-7-18(17)15-25-11-9-20-23(24(30)26-10-5-8-19(28)16-26)21(31-2)14-22(29)27(20)13-12-25/h3-4,6-7,14,19,28H,5,8-13,15-16H2,1-2H3
• InChIKey: MNXQDRBPRPFUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(2-methylphenyl)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-[(2-methylphenyl)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-(2-methylbenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.496447
• LogD (pH = 7.4): 0.23780693
• Log P: 0.7955163
• 摩尔折射率: 122.3436 cm^3
• 极化性: 45.989906 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.05
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3