2-(3,4-dimethoxyphenyl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 410925
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(C(C(=O)O)N(CCN2CCCCC2)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N(CCN1CCCCC1)C)C(=O)O
• InChI: InChI=1S/C18H28N2O4/c1-19(11-12-20-9-5-4-6-10-20)17(18(21)22)14-7-8-15(23-2)16(13-14)24-3/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,21,22)
• InChIKey: QEYSPMZSZHSCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (3,4-dimethoxyphenyl)({methyl[2-(piperidin-1-yl)ethyl]amino})acetic acid
• 别名: (3,4-dimethoxyphenyl)[methyl(2-piperidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2701546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86766326
• LogD (pH = 7.4): -0.5805108
• Log P: -0.5861726
• 摩尔折射率: 93.5181 cm^3
• 极化性: 36.615246 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8