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

• ChemBase编号: 659218
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(CCCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCc1ccccc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H30N4O/c1-20-26-15-18-29(20)24-13-11-23(12-14-24)27-25(30)22-10-6-17-28(19-22)16-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-15,18,22H,5-6,9-10,16-17,19H2,1H3,(H,27,30)
• InChIKey: KKMJTFJMNONCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16233163
• LogD (pH = 7.4): 1.8533984
• Log P: 4.1974216
• 摩尔折射率: 132.851 cm^3
• 极化性: 47.30038 Å^3
• 极化表面积: 50.16 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: 4.7
• LOG S: -6.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7