4-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 382085
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C1(C(=O)NCc2cnccc2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H20ClN3O2/c19-15-3-5-16(6-4-15)24-18(7-10-20-11-8-18)17(23)22-13-14-2-1-9-21-12-14/h1-6,9,12,20H,7-8,10-11,13H2,(H,22,23)
• InChIKey: MVGILRKASJQVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5666523
• LogD (pH = 7.4): -0.48434618
• Log P: 1.693042
• 摩尔折射率: 92.7814 cm^3
• 极化性: 36.457695 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.76
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5