2-(4-methoxyphenyl)-N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 635290
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1n(cc(c1)CNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)C
• InChI: InChI=1S/C25H31N5O2/c1-29-18-20(17-27-29)16-26-21-11-13-30(14-12-21)23-7-5-22(6-8-23)28-25(31)15-19-3-9-24(32-2)10-4-19/h3-10,17-18,21,26H,11-16H2,1-2H3,(H,28,31)
• InChIKey: VDDBCBSPMKJRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[4-(4-{[(1-methylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31952137
• LogD (pH = 7.4): 1.0257722
• Log P: 2.79176
• 摩尔折射率: 140.2071 cm^3
• 极化性: 48.46415 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.62
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7