N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 395076
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(F)cc1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O/c1-23-13-5-3-7-19(23)20(25)24(15-18-6-2-4-12-22-18)14-16-8-10-17(21)11-9-16/h2,4,6,8-12,19H,3,5,7,13-15H2,1H3
• InChIKey: XDTIRSPKRVOQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73265654
• LogD (pH = 7.4): 2.4158685
• Log P: 2.8263323
• 摩尔折射率: 96.3381 cm^3
• 极化性: 37.247555 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5