{3-[(3-chlorophenyl)methyl]-1-cyclohexylpiperidin-3-yl}methanol

• ChemBase编号: 626419
• 分子式: C19H28ClNO
• 平均质量: 321.88472
• 单一同位素质量: 321.1859422
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)C1CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClNO/c20-17-7-4-6-16(12-17)13-19(15-22)10-5-11-21(14-19)18-8-2-1-3-9-18/h4,6-7,12,18,22H,1-3,5,8-11,13-15H2
• InChIKey: FQIRDTIXHWALDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-cyclohexylpiperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-cyclohexylpiperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-cyclohexyl-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0253934
• LogD (pH = 7.4): 1.9429183
• Log P: 4.484426
• 摩尔折射率: 93.2895 cm^3
• 极化性: 36.743347 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -3.8
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4