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

• ChemBase编号: 561696
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CCn1nccc1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCn1cccn1
• InChI: InChI=1S/C19H25FN4O/c1-22(19(25)9-13-24-12-5-10-21-24)17-7-4-11-23(15-17)14-16-6-2-3-8-18(16)20/h2-3,5-6,8,10,12,17H,4,7,9,11,13-15H2,1H3
• InChIKey: WQBVBKJLQJMSRF-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-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13866897
• LogD (pH = 7.4): 1.7666363
• Log P: 2.1078956
• 摩尔折射率: 107.4203 cm^3
• 极化性: 36.80752 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6