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

• ChemBase编号: 327554
• 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(CC2)Cc1ccc(OC(C)C)cc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H35N3O5/c1-18(2)34-21-8-6-19(7-9-21)16-27-12-10-22-25(26(32)28-11-4-5-20(30)17-28)23(33-3)15-24(31)29(22)14-13-27/h6-9,15,18,20,30H,4-5,10-14,16-17H2,1-3H3
• InChIKey: XUIAOAZOAYFUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-{[4-(propan-2-yloxy)phenyl]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)-3-[(4-isopropoxyphenyl)methyl]-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-[(3-hydroxy-1-piperidinyl)carbonyl]-3-(4-isopropoxybenzyl)-9-methoxy-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): -0.83513206
• LogD (pH = 7.4): 0.6726773
• Log P: 0.8978066
• 摩尔折射率: 132.933 cm^3
• 极化性: 50.4319 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.49
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4