2-(4-methoxy-3-methylphenyl)-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 533655
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(N2CCC(N3CCC(=O)NCC3)CC2)C(=O)O)cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(N1CCC(CC1)N1CCNC(=O)CC1)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-14-13-15(3-4-17(14)27-2)19(20(25)26)23-9-5-16(6-10-23)22-11-7-18(24)21-8-12-22/h3-4,13,16,19H,5-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: MIIFYVUHZPZEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-3-methylphenyl)[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid
• 别名: (4-methoxy-3-methylphenyl)[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.580642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.460414
• LogD (pH = 7.4): -1.9872296
• Log P: -1.8493702
• 摩尔折射率: 102.92 cm^3
• 极化性: 40.036484 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.82
• LOG S: -4.71
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5