N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylcyclopentanecarboxamide

• ChemBase编号: 676474
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)C1CCCC1
• InChI: InChI=1S/C19H27FN2O/c1-21(19(23)15-7-2-3-8-15)17-10-6-12-22(14-17)13-16-9-4-5-11-18(16)20/h4-5,9,11,15,17H,2-3,6-8,10,12-14H2,1H3
• InChIKey: QWGWDWDNOHICJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylcyclopentanecarboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylcyclopentanecarboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5227975
• LogD (pH = 7.4): 3.1260433
• Log P: 3.4373815
• 摩尔折射率: 90.9198 cm^3
• 极化性: 35.19164 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.85
• LOG S: -2.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4