3-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 622163
• 分子式: C19H31ClN4O2
• 平均质量: 382.92804
• 单一同位素质量: 382.21355393
• SMILES: C1(=O)C(O)(CNCCn2ncc(c2)Cl)CCCN1CCC1CCCCC1
• Canonical SMILES: Clc1cnn(c1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H31ClN4O2/c20-17-13-22-24(14-17)12-9-21-15-19(26)8-4-10-23(18(19)25)11-7-16-5-2-1-3-6-16/h13-14,16,21,26H,1-12,15H2
• InChIKey: MHGJCMXUUQCACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[2-(4-chloropyrazol-1-yl)ethyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• 别名: 3-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72314054
• LogD (pH = 7.4): 0.8378018
• Log P: 2.2436478
• 摩尔折射率: 114.1571 cm^3
• 极化性: 40.34201 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8