(1r,4r)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexan-1-ol

• ChemBase编号: 386236
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H32N4O/c1-3-4-17-13-19(21-14(2)20-17)23-11-9-16(10-12-23)22-15-5-7-18(24)8-6-15/h13,15-16,18,22,24H,3-12H2,1-2H3/t15-,18-
• InChIKey: IEBZIMKFKSMTJI-RZDIXWSQSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• 别名: trans-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0096958
• LogD (pH = 7.4): -0.34098583
• Log P: 2.6327949
• 摩尔折射率: 98.7483 cm^3
• 极化性: 37.82995 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.33
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5