{1-[1-(cyclohexylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 758995
• 分子式: C18H34N2O
• 平均质量: 294.47536
• 单一同位素质量: 294.26711372
• SMILES: N1(C2CN(CC3CCCCC3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H34N2O/c21-15-17-8-11-20(12-9-17)18-7-4-10-19(14-18)13-16-5-2-1-3-6-16/h16-18,21H,1-15H2
• InChIKey: IEHJVCCTRSSOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(cyclohexylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(cyclohexylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(cyclohexylmethyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6842146
• LogD (pH = 7.4): -0.3674551
• Log P: 2.567322
• 摩尔折射率: 89.5057 cm^3
• 极化性: 35.382824 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4