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

• ChemBase编号: 650377
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)NCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-14-13-20(12-10-18(14,22)16-7-8-16)17(21)19-11-9-15-5-3-2-4-6-15/h2-6,14,16,22H,7-13H2,1H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: AIIUADFWCXHYDY-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257176
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8220576
• LogD (pH = 7.4): 1.8220577
• Log P: 1.8220578
• 摩尔折射率: 87.1726 cm^3
• 极化性: 33.93097 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: 2.94
• LOG S: -3.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4