3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-cyclohexylpropanamide

• ChemBase编号: 690560
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: [C@]1([C@@H](CN(CC1)CCC(=O)NC1CCCCC1)C)(C1CCC1)O
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H34N2O2/c1-15-14-21(13-11-19(15,23)16-6-5-7-16)12-10-18(22)20-17-8-3-2-4-9-17/h15-17,23H,2-14H2,1H3,(H,20,22)/t15-,19+/m1/s1
• InChIKey: KKOJKZUCGQZDQM-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2427208
• LogD (pH = 7.4): 0.21289958
• Log P: 2.0674672
• 摩尔折射率: 93.0785 cm^3
• 极化性: 36.8905 Å^3
• 极化表面积: 52.57 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: 2.54
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5