3-chloro-N-cyclopentyl-4-({1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 436276
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(O)cccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1ccccc1O)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29ClN2O3/c25-21-15-17(24(29)26-19-6-2-3-7-19)9-10-23(21)30-20-11-13-27(14-12-20)16-18-5-1-4-8-22(18)28/h1,4-5,8-10,15,19-20,28H,2-3,6-7,11-14,16H2,(H,26,29)
• InChIKey: JQQSWBQTCPVJAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.227851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1822311
• LogD (pH = 7.4): 2.79763
• Log P: 3.4923697
• 摩尔折射率: 119.7589 cm^3
• 极化性: 46.245758 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6