N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 314112
• 分子式: C23H33FN4O2
• 平均质量: 416.5321232
• 单一同位素质量: 416.25875454
• SMILES: n1(nccc1C)CCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1nccc1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN4O2/c1-19-7-11-25-28(19)14-10-23(29)27(15-16-30-2)17-20-8-12-26(13-9-20)18-21-5-3-4-6-22(21)24/h3-7,11,20H,8-10,12-18H2,1-2H3
• InChIKey: KODHCJJSGNDJFP-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-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22646113
• LogD (pH = 7.4): 1.5405031
• Log P: 2.2636793
• 摩尔折射率: 128.6523 cm^3
• 极化性: 44.79011 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: 3.18
• LOG S: -2.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9