(3R,4R)-4-cyclobutyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 842380
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)NCCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-15-14-21(13-11-19(15,23)17-8-5-9-17)18(22)20-12-10-16-6-3-2-4-7-16/h2-4,6-7,15,17,23H,5,8-14H2,1H3,(H,20,22)/t15-,19+/m1/s1
• InChIKey: RUXTZGJOIYMGKQ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-cyclobutyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258877
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2666261
• LogD (pH = 7.4): 2.2666264
• Log P: 2.2666264
• 摩尔折射率: 91.7736 cm^3
• 极化性: 35.773 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4