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

• ChemBase编号: 540424
• 分子式: C18H19Cl2N3O
• 平均质量: 364.26896
• 单一同位素质量: 363.0905176
• SMILES: C(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C18H19Cl2N3O/c19-15-5-3-13(4-6-15)11-23-9-1-2-16(12-23)22-18(24)14-7-8-21-17(20)10-14/h3-8,10,16H,1-2,9,11-12H2,(H,22,24)
• InChIKey: SSIKXGDEWRASFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9543074
• LogD (pH = 7.4): 3.3203657
• Log P: 3.4668384
• 摩尔折射率: 98.39 cm^3
• 极化性: 37.51077 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4