N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 773091
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)Nc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H26FN3O2/c1-14-12-15(19)4-5-16(14)20-17(23)22-10-6-18(24,7-11-22)13-21-8-2-3-9-21/h4-5,12,24H,2-3,6-11,13H2,1H3,(H,20,23)
• InChIKey: RACBFDWSKZVFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.771027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7841337
• LogD (pH = 7.4): -0.68237156
• Log P: 1.6471564
• 摩尔折射率: 93.8227 cm^3
• 极化性: 35.050735 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.52
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3