{4-[(2-chlorophenyl)methyl]-1-(5-methylhex-5-en-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 364404
• 分子式: C20H30ClNO
• 平均质量: 335.9113
• 单一同位素质量: 335.20159227
• SMILES: N1(CCC(Cc2c(Cl)cccc2)(CC1)CO)C(CCC(=C)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(CCC(=C)C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H30ClNO/c1-16(2)8-9-17(3)22-12-10-20(15-23,11-13-22)14-18-6-4-5-7-19(18)21/h4-7,17,23H,1,8-15H2,2-3H3
• InChIKey: UFKRNYYBQDXLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(5-methylhex-5-en-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(5-methylhex-5-en-2-yl)piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1940633
• LogD (pH = 7.4): 2.106697
• Log P: 4.653664
• 摩尔折射率: 99.6488 cm^3
• 极化性: 39.08276 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.9
• LOG S: -3.7
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7