1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 724191
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-23(2)19-9-8-16(14-22-19)15-24-12-10-21(11-13-24,20(25)26)28-18-7-5-4-6-17(18)27-3/h4-9,14H,10-13,15H2,1-3H3,(H,25,26)
• InChIKey: PPWDXCIODDAQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9721513
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15059502
• LogD (pH = 7.4): -0.19513354
• Log P: -0.1341874
• 摩尔折射率: 107.7577 cm^3
• 极化性: 41.246967 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.15
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7