[1-(cyclohexylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 478114
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: N1(CC2CCCCC2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C21H33NO2/c23-18-21(13-16-24-20-9-5-2-6-10-20)11-14-22(15-12-21)17-19-7-3-1-4-8-19/h2,5-6,9-10,19,23H,1,3-4,7-8,11-18H2
• InChIKey: JFFXZNPSWWTALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclohexylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(cyclohexylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-(cyclohexylmethyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.10178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33495444
• LogD (pH = 7.4): 1.1648791
• Log P: 3.8031557
• 摩尔折射率: 99.4631 cm^3
• 极化性: 39.335346 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.75
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7