4-(4-chlorophenoxy)-N-[1-(3-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 633943
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(c1ncccc1C)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1ncccc1C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-14-4-3-11-23-18(14)15(2)24-19(25)20(9-12-22-13-10-20)26-17-7-5-16(21)6-8-17/h3-8,11,15,22H,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: TVLFLNRJZKAYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[1-(3-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[1-(3-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[1-(3-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.14132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37841368
• LogD (pH = 7.4): 0.67980784
• Log P: 2.8566995
• 摩尔折射率: 101.7943 cm^3
• 极化性: 40.060566 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: 2.33
• LOG S: -2.62
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5