[3-(2-methylpropyl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 383497
• 分子式: C17H34N2O
• 平均质量: 282.46466
• 单一同位素质量: 282.26711372
• SMILES: N1(CC(CC(C)C)(CO)CCC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: OCC1(CCCN(C1)C[C@@H]1CC[C@@H](CC1)N)CC(C)C
• InChI: InChI=1S/C17H34N2O/c1-14(2)10-17(13-20)8-3-9-19(12-17)11-15-4-6-16(18)7-5-15/h14-16,20H,3-13,18H2,1-2H3/t15-,16+,17?
• InChIKey: BFAOUEIXMYXTJV-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methylpropyl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methylpropyl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidin-3-yl]methanol
• 别名: {1-[(cis-4-aminocyclohexyl)methyl]-3-isobutylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.182419
• LogD (pH = 7.4): -2.9574172
• Log P: 2.2995775
• 摩尔折射率: 85.5971 cm^3
• 极化性: 34.273376 Å^3
• 极化表面积: 49.49 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: 2
• Log P: 2.66
• LOG S: -2.52
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 5