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

• ChemBase编号: 724315
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCc2cnccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCc1cccnc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O/c1-24(21(26)11-10-17-6-4-12-23-14-17)19-8-5-13-25(16-19)15-18-7-2-3-9-20(18)22/h2-4,6-7,9,12,14,19H,5,8,10-11,13,15-16H2,1H3
• InChIKey: FJVYNDQEPPARNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7686804
• LogD (pH = 7.4): 2.4871042
• Log P: 2.829684
• 摩尔折射率: 101.4846 cm^3
• 极化性: 39.089645 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6