4-(4-chlorophenoxy)-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 511818
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C1(C(=O)NCCc2ncccc2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H22ClN3O2/c20-15-4-6-17(7-5-15)25-19(9-13-21-14-10-19)18(24)23-12-8-16-3-1-2-11-22-16/h1-7,11,21H,8-10,12-14H2,(H,23,24)
• InChIKey: HNUGSTIGDHKIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.20824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2196304
• LogD (pH = 7.4): -0.16545393
• Log P: 2.0115266
• 摩尔折射率: 96.9586 cm^3
• 极化性: 38.298794 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.05
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6