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

• ChemBase编号: 607911
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(CC1)NCCn1cncc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C25H31N5O2/c1-32-24-8-2-20(3-9-24)18-25(31)28-22-4-6-23(7-5-22)30-14-10-21(11-15-30)27-13-17-29-16-12-26-19-29/h2-9,12,16,19,21,27H,10-11,13-15,17-18H2,1H3,(H,28,31)
• InChIKey: FVAPZPZJSZJCEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1481404
• LogD (pH = 7.4): 0.01998941
• Log P: 2.5463538
• 摩尔折射率: 128.6316 cm^3
• 极化性: 48.474007 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.17
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8