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

• ChemBase编号: 757559
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc(cs1)c1ccccc1)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H30N4O4S/c1-34-22-14-24(32)30-13-12-28(16-23-27-20(17-35-23)18-6-3-2-4-7-18)11-9-21(30)25(22)26(33)29-10-5-8-19(31)15-29/h2-4,6-7,14,17,19,31H,5,8-13,15-16H2,1H3
• InChIKey: BQAHXGGIQKBVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(4-phenyl-1,3-thiazol-2-yl)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-phenyl-1,3-thiazol-2-yl)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-phenyl-1,3-thiazol-2-yl)methyl]-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): 0.05519596
• LogD (pH = 7.4): 1.0013018
• Log P: 1.0471299
• 摩尔折射率: 136.602 cm^3
• 极化性: 52.948555 Å^3
• 极化表面积: 86.21 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: 1.6
• LOG S: -3.84
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4