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

• ChemBase编号: 567156
• 分子式: C27H34FN5O
• 平均质量: 463.5901632
• 单一同位素质量: 463.27473895
• SMILES: c1(c(nn(c1C)C)C)C(NC1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1c(C)nn(c1C)C)C)NCc1ccccc1F
• InChI: InChI=1S/C27H34FN5O/c1-18(26-19(2)31-32(4)20(26)3)30-23-13-15-33(16-14-23)24-11-9-21(10-12-24)27(34)29-17-22-7-5-6-8-25(22)28/h5-12,18,23,30H,13-17H2,1-4H3,(H,29,34)
• InChIKey: PEYSABCISIMHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42096707
• LogD (pH = 7.4): 1.6420566
• Log P: 3.566379
• 摩尔折射率: 147.1231 cm^3
• 极化性: 50.75376 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -7.04
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7