2-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-N-ethylpyridine-4-carboxamide

• ChemBase编号: 661162
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(N2CCC(Cc3c(Cl)cccc3)(CC2)CO)cc(C(=O)NCC)ccn1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-2-23-20(27)16-7-10-24-19(13-16)25-11-8-21(15-26,9-12-25)14-17-5-3-4-6-18(17)22/h3-7,10,13,26H,2,8-9,11-12,14-15H2,1H3,(H,23,27)
• InChIKey: NAWDRGICXZLOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-N-ethylpyridine-4-carboxamide
• 别名: 2-[4-(2-chlorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]-N-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.251501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1666846
• LogD (pH = 7.4): 3.227441
• Log P: 3.2282777
• 摩尔折射率: 109.8081 cm^3
• 极化性: 41.254826 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6