(1r,4r)-4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)cyclohexan-1-ol

• ChemBase编号: 598299
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: n1c(CN(C[C@H]2CC[C@@H](CC2)O)C)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(C[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C16H26N2O/c1-3-13-4-7-15(17-10-13)12-18(2)11-14-5-8-16(19)9-6-14/h4,7,10,14,16,19H,3,5-6,8-9,11-12H2,1-2H3/t14-,16-
• InChIKey: JKRXRFWFROZWBE-KOMQPUFPSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)cyclohexan-1-ol
• 别名: trans-4-{[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.082466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34527704
• LogD (pH = 7.4): 1.4159862
• Log P: 2.463997
• 摩尔折射率: 78.9783 cm^3
• 极化性: 31.035002 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.71
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4