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

• ChemBase编号: 859612
• 分子式: C22H22Cl2N4O2
• 平均质量: 445.34168
• 单一同位素质量: 444.11198132
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)Cl)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Clc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22Cl2N4O2/c23-18-4-2-1-3-17(18)22(30)26-21-7-10-25-28(21)16-8-11-27(12-9-16)14-15-5-6-20(29)19(24)13-15/h1-7,10,13,16,29H,8-9,11-12,14H2,(H,26,30)
• InChIKey: UAVFQPVJBKZFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.115865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1444504
• LogD (pH = 7.4): 3.70663
• Log P: 3.753987
• 摩尔折射率: 131.4024 cm^3
• 极化性: 45.502693 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.87
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5