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

• ChemBase编号: 569684
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CC(c2n(ccn2)Cc2ccncc2)CCC1)N(c1ccccc1)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-25(20-7-3-2-4-8-20)22(28)27-14-5-6-19(17-27)21-24-13-15-26(21)16-18-9-11-23-12-10-18/h2-4,7-13,15,19H,5-6,14,16-17H2,1H3
• InChIKey: PZUZCNUSBQPXJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.43386
• LogD (pH = 7.4): 2.3178298
• Log P: 2.34951
• 摩尔折射率: 108.8971 cm^3
• 极化性: 41.683357 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4