4-(4-chlorophenoxy)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 459366
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C18H19ClN2O3/c19-14-4-6-16(7-5-14)24-18(17(22)23)8-11-21(12-9-18)13-15-3-1-2-10-20-15/h1-7,10H,8-9,11-13H2,(H,22,23)
• InChIKey: YXCVGTLUMLTOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.023624975
• LogD (pH = 7.4): -0.23774688
• Log P: 0.024660563
• 摩尔折射率: 90.835 cm^3
• 极化性: 35.774296 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.0404081
• 质子受体: 5