(3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-(naphthalen-2-yl)piperidine-1-carboxamide

• ChemBase编号: 467861
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1C[C@H]([C@](C2CC2)(CC1)O)C)Nc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N2O2/c1-14-13-22(11-10-20(14,24)17-7-8-17)19(23)21-18-9-6-15-4-2-3-5-16(15)12-18/h2-6,9,12,14,17,24H,7-8,10-11,13H2,1H3,(H,21,23)/t14-,20+/m1/s1
• InChIKey: LZRZRCQOICKNJS-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-(naphthalen-2-yl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-(naphthalen-2-yl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-N-2-naphthylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.222507
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8159688
• LogD (pH = 7.4): 2.815968
• Log P: 2.8159688
• 摩尔折射率: 95.8136 cm^3
• 极化性: 37.757072 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2