N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 644323
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1n(cc(c1)CCC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H27FN4O/c1-23-13-16(12-22-23)9-10-20(26)24(2)18-7-5-11-25(15-18)14-17-6-3-4-8-19(17)21/h3-4,6,8,12-13,18H,5,7,9-11,14-15H2,1-2H3
• InChIKey: LYIYRNSZPPLQJU-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50602126
• LogD (pH = 7.4): 2.1339574
• Log P: 2.4752164
• 摩尔折射率: 112.5449 cm^3
• 极化性: 38.56505 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: 2.36
• LOG S: -2.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6