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

• ChemBase编号: 452406
• 分子式: C23H33FN4O2
• 平均质量: 416.5321232
• 单一同位素质量: 416.25875454
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C
• Canonical SMILES: COCCN(C(=O)CCc1cnn(c1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN4O2/c1-26-16-20(15-25-26)7-8-23(29)28(13-14-30-2)17-19-9-11-27(12-10-19)18-21-5-3-4-6-22(21)24/h3-6,15-16,19H,7-14,17-18H2,1-2H3
• InChIKey: PMHCURQDTRLBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05842042
• LogD (pH = 7.4): 1.7082663
• Log P: 2.4314387
• 摩尔折射率: 128.6272 cm^3
• 极化性: 44.787025 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.15
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9