N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 591115
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: n1[nH]c(c(c1C)CCNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C27H35N5O2/c1-19-26(20(2)31-30-19)12-15-28-22-13-16-32(17-14-22)24-8-6-23(7-9-24)29-27(33)18-21-4-10-25(34-3)11-5-21/h4-11,22,28H,12-18H2,1-3H3,(H,29,33)(H,30,31)
• InChIKey: PCSOABARSDTJKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.427489
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.061593972
• LogD (pH = 7.4): 0.7749166
• Log P: 3.2876766
• 摩尔折射率: 139.4873 cm^3
• 极化性: 51.995335 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.54
• LOG S: -6.1
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 8