2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-cyclohexyl-N-methylacetamide

• ChemBase编号: 413245
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: C(=O)(N(C1CCCCC1)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CN(C(=O)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1)C1CCCCC1
• InChI: InChI=1S/C19H34N2O2/c1-15-13-21(12-11-19(15,23)16-7-6-8-16)14-18(22)20(2)17-9-4-3-5-10-17/h15-17,23H,3-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: CKDXZTBKBQTBJQ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-cyclohexyl-N-methylacetamide
• IUPAC传统名: 2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-cyclohexyl-N-methylacetamide
• 别名: 2-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]-N-cyclohexyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.281123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28397143
• LogD (pH = 7.4): 1.4600434
• Log P: 2.0541306
• 摩尔折射率: 93.2758 cm^3
• 极化性: 36.8905 Å^3
• 极化表面积: 43.78 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: 2.68
• LOG S: -3.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4