N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 367247
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(c1c(nccc1)O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H20ClN3O2/c19-14-7-5-13(6-8-14)11-22-10-2-3-15(12-22)21-18(24)16-4-1-9-20-17(16)23/h1,4-9,15H,2-3,10-12H2,(H,20,23)(H,21,24)
• InChIKey: ZDWOWWMGPVRKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-hydroxypyridine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.03262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1353054
• LogD (pH = 7.4): 3.4542522
• Log P: 3.5835087
• 摩尔折射率: 94.8183 cm^3
• 极化性: 36.18547 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4