2-{4-[2-(dimethylamino)ethoxy]piperidin-1-yl}-2-(6-methoxynaphthalen-2-yl)acetic acid

• ChemBase编号: 452642
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(N2CCC(CC2)OCCN(C)C)C(=O)O)cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(N1CCC(CC1)OCCN(C)C)C(=O)O
• InChI: InChI=1S/C22H30N2O4/c1-23(2)12-13-28-19-8-10-24(11-9-19)21(22(25)26)18-5-4-17-15-20(27-3)7-6-16(17)14-18/h4-7,14-15,19,21H,8-13H2,1-3H3,(H,25,26)
• InChIKey: ALGHUAYQKWQEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)ethoxy]piperidin-1-yl}-2-(6-methoxynaphthalen-2-yl)acetic acid
• IUPAC传统名: {4-[2-(dimethylamino)ethoxy]piperidin-1-yl}(6-methoxynaphthalen-2-yl)acetic acid
• 别名: {4-[2-(dimethylamino)ethoxy]piperidin-1-yl}(6-methoxy-2-naphthyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3590778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3979795
• LogD (pH = 7.4): -1.7204738
• Log P: -0.5635083
• 摩尔折射率: 109.8386 cm^3
• 极化性: 44.1296 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: 2.26
• LOG S: -6.02
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8