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

• ChemBase编号: 469185
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C20H24ClN3O3/c1-23(2)18-8-3-15(13-22-18)14-24-11-9-20(10-12-24,19(25)26)27-17-6-4-16(21)5-7-17/h3-8,13H,9-12,14H2,1-2H3,(H,25,26)
• InChIKey: JLNNIPWESVSSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.011156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6104783
• LogD (pH = 7.4): 0.5744282
• Log P: 0.62712353
• 摩尔折射率: 106.0993 cm^3
• 极化性: 40.59673 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.88
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6