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

• ChemBase编号: 725171
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H28N4O2/c1-18(30)21-6-3-5-20(15-21)16-28-13-4-7-22(17-28)25(31)27-23-8-10-24(11-9-23)29-14-12-26-19(29)2/h3,5-6,8-12,14-15,22H,4,7,13,16-17H2,1-2H3,(H,27,31)
• InChIKey: BPFZJKQSGWDIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.277624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31213638
• LogD (pH = 7.4): 2.2544692
• Log P: 3.0218394
• 摩尔折射率: 133.8978 cm^3
• 极化性: 47.398205 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6