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

• ChemBase编号: 376132
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H25FN2O2/c1-13-12-21(9-8-18(13,23)15-5-3-6-15)17(22)20-11-14-4-2-7-16(19)10-14/h2,4,7,10,13,15,23H,3,5-6,8-9,11-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: SJXCEJYDUAIDPN-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099914
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.120667
• LogD (pH = 7.4): 2.1206672
• Log P: 2.1206672
• 摩尔折射率: 87.235 cm^3
• 极化性: 33.605164 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: 2.82
• LOG S: -3.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3