2-chloro-N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 612520
• 分子式: C22H22Cl2N4O
• 平均质量: 429.34228
• 单一同位素质量: 428.1170667
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cl)ccc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22Cl2N4O/c23-17-5-3-4-16(14-17)15-27-12-9-18(10-13-27)28-21(8-11-25-28)26-22(29)19-6-1-2-7-20(19)24/h1-8,11,14,18H,9-10,12-13,15H2,(H,26,29)
• InChIKey: DIRJIKFPJVSZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-{1-[1-(3-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1897883
• LogD (pH = 7.4): 3.9364853
• Log P: 4.5416503
• 摩尔折射率: 129.4215 cm^3
• 极化性: 44.85727 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.64
• LOG S: -6.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5