2-(2,5-dimethoxyphenyl)-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 447940
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(C(N2CCC(N3CCC(=O)NCC3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCC(CC1)N1CCNC(=O)CC1)C(=O)O)OC
• InChI: InChI=1S/C20H29N3O5/c1-27-15-3-4-17(28-2)16(13-15)19(20(25)26)23-9-5-14(6-10-23)22-11-7-18(24)21-8-12-22/h3-4,13-14,19H,5-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: YZTZJSSBUBVWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid
• 别名: (2,5-dimethoxyphenyl)[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3578204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.747353
• LogD (pH = 7.4): -2.5487614
• Log P: -2.4908855
• 摩尔折射率: 104.342 cm^3
• 极化性: 40.809975 Å^3
• 极化表面积: 91.34 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: 7
• 质子供体: 2
• Log P: 0.32
• LOG S: -5.71
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6