4-[(2-methylpyridin-3-yl)oxy]-N-[2-(phenylamino)ethyl]piperidine-4-carboxamide

• ChemBase编号: 510550
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)NCCNc2ccccc2)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)NCCNc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16-18(8-5-11-22-16)26-20(9-12-21-13-10-20)19(25)24-15-14-23-17-6-3-2-4-7-17/h2-8,11,21,23H,9-10,12-15H2,1H3,(H,24,25)
• InChIKey: RGJLPVYWNMESPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8059428
• LogD (pH = 7.4): -1.4135104
• Log P: 0.7703934
• 摩尔折射率: 102.2383 cm^3
• 极化性: 39.34678 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7