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

• ChemBase编号: 732498
• 分子式: C24H36FN5O
• 平均质量: 429.5739432
• 单一同位素质量: 429.29038902
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1cnn(c1)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H36FN5O/c1-27(2)13-14-30(24(31)11-10-20-15-26-28(3)16-20)18-21-7-6-12-29(17-21)19-22-8-4-5-9-23(22)25/h4-5,8-9,15-16,21H,6-7,10-14,17-19H2,1-3H3
• InChIKey: SLJXIFPKRLTVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-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): -2.8364809
• LogD (pH = 7.4): 0.68827826
• Log P: 2.5386155
• 摩尔折射率: 135.504 cm^3
• 极化性: 47.452187 Å^3
• 极化表面积: 44.61 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: 2.56
• LOG S: -2.33
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9