{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 409690
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cncn1C1CCCCC1)CC1CC1
• InChI: InChI=1S/C20H33N3O/c24-15-20(11-17-7-8-17)9-4-10-22(14-20)13-19-12-21-16-23(19)18-5-2-1-3-6-18/h12,16-18,24H,1-11,13-15H2
• InChIKey: DIKZIKNVXAATJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: [1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30421412
• LogD (pH = 7.4): 1.9454259
• Log P: 2.7641194
• 摩尔折射率: 98.0787 cm^3
• 极化性: 38.326874 Å^3
• 极化表面积: 41.29 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: 2.61
• LOG S: -2.84
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6