1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 791487
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C18H28N2O5/c1-19(2)11-12-25-16-14(5-4-6-15(16)24-3)13-20-9-7-18(23,8-10-20)17(21)22/h4-6,23H,7-13H2,1-3H3,(H,21,22)
• InChIKey: UIHZKECYVNOCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7063425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.342954
• LogD (pH = 7.4): -2.6198466
• Log P: -2.3254752
• 摩尔折射率: 95.3949 cm^3
• 极化性: 37.256557 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.62
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 8