1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 591511
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O2/c1-3-4-12-26-28-18-22(29-26)19-31-15-13-20(14-16-31)27(32)30-25-11-6-5-10-24(25)21-8-7-9-23(17-21)33-2/h5-11,17-18,20H,3-4,12-16,19H2,1-2H3,(H,28,29)(H,30,32)
• InChIKey: GKFWGSHQEFZTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.019157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6792727
• LogD (pH = 7.4): 4.2186446
• Log P: 4.587349
• 摩尔折射率: 133.5615 cm^3
• 极化性: 52.40798 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.5
• LOG S: -5.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6