(1S,2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexan-1-ol

• ChemBase编号: 436565
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N[C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N[C@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C19H32N4O/c1-3-6-15-13-20-14(2)21-19(15)23-11-9-16(10-12-23)22-17-7-4-5-8-18(17)24/h13,16-18,22,24H,3-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: YWPJUPZPOGCFRI-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.604313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99633753
• LogD (pH = 7.4): 0.29090175
• Log P: 2.9950223
• 摩尔折射率: 98.8641 cm^3
• 极化性: 37.831295 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: 2.15
• LOG S: -2.45
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5