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

• ChemBase编号: 730513
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H23FN2O2/c1-12-11-20(8-7-17(12,22)14-5-6-14)16(21)19-10-13-3-2-4-15(18)9-13/h2-4,9,12,14,22H,5-8,10-11H2,1H3,(H,19,21)/t12-,17+/m1/s1
• InChIKey: LXRCSXRKDONEQE-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6760983
• LogD (pH = 7.4): 1.6760985
• Log P: 1.6760986
• 摩尔折射率: 82.634 cm^3
• 极化性: 31.770546 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3