(3R,4R)-4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3-methylpiperidine-1-carboxamide

• ChemBase编号: 484020
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)NCCc1ccccc1F
• InChI: InChI=1S/C18H25FN2O2/c1-13-12-21(11-9-18(13,23)15-6-7-15)17(22)20-10-8-14-4-2-3-5-16(14)19/h2-5,13,15,23H,6-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: QCHBBDLOXPHCNU-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3-methyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1510935
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9647595
• LogD (pH = 7.4): 1.9647597
• Log P: 1.9647597
• 摩尔折射率: 87.389 cm^3
• 极化性: 33.60706 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: 3.0
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4