N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 728124
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C26H30N4O2/c1-20-27-14-17-29(20)16-13-25(31)30-15-5-6-21(19-30)18-28-26(32)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-12,14,17,21H,5-6,13,15-16,18-19H2,1H3,(H,28,32)
• InChIKey: GOLIHPYXTNRYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5780334
• LogD (pH = 7.4): 2.3467896
• Log P: 2.590504
• 摩尔折射率: 126.1013 cm^3
• 极化性: 49.344303 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.67
• LOG S: -6.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7