4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase编号: 327519
• 分子式: C27H34FN5O
• 平均质量: 463.5901632
• 单一同位素质量: 463.27473895
• SMILES: c1(c([nH]nc1C)C)CCN(C1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C27H34FN5O/c1-19-25(20(2)31-30-19)14-15-32(3)23-12-16-33(17-13-23)24-10-8-21(9-11-24)27(34)29-18-22-6-4-5-7-26(22)28/h4-11,23H,12-18H2,1-3H3,(H,29,34)(H,30,31)
• InChIKey: LXBPLIOFBHOFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC传统名: 4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[(2-fluorophenyl)methyl]benzamide
• 别名: 4-{4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]-1-piperidinyl}-N-(2-fluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.492821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3001452
• LogD (pH = 7.4): 1.5499489
• Log P: 3.697837
• 摩尔折射率: 137.538 cm^3
• 极化性: 50.759827 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -6.64
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8