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

• ChemBase编号: 448917
• 分子式: C24H35FN4O
• 平均质量: 414.5593032
• 单一同位素质量: 414.27948998
• SMILES: n1n(c(c(c1C)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C24H35FN4O/c1-18-23(19(2)28(4)26-18)9-10-24(30)27(3)17-21-12-15-29(16-13-21)14-11-20-5-7-22(25)8-6-20/h5-8,21H,9-17H2,1-4H3
• InChIKey: OMSDSVRHAZNODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(1,3,5-trimethyl-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): -0.0769973
• LogD (pH = 7.4): 1.5435954
• Log P: 3.098007
• 摩尔折射率: 132.0799 cm^3
• 极化性: 45.69223 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -5.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8