[1-(cyclohexylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 660701
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: N1(CC2CCCCC2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)CC1CCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H33NO2/c1-24-20-9-7-18(8-10-20)15-21(17-23)11-13-22(14-12-21)16-19-5-3-2-4-6-19/h7-10,19,23H,2-6,11-17H2,1H3
• InChIKey: ZDVUWBDVPZORGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40558335
• LogD (pH = 7.4): 1.1386518
• Log P: 3.8818152
• 摩尔折射率: 99.8327 cm^3
• 极化性: 39.254414 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.28
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5