2-[methyl(phenyl)amino]-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 609338
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CN(c2ccccc2)C)CCC1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-26(21-9-3-2-4-10-21)18-22(29)27-13-6-8-20(17-27)23-25-12-14-28(23)16-19-7-5-11-24-15-19/h2-5,7,9-12,14-15,20H,6,8,13,16-18H2,1H3
• InChIKey: YFOJDZPUJPDOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: N-methyl-N-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)aniline

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.584856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5455414
• LogD (pH = 7.4): 2.3311331
• Log P: 2.3603635
• 摩尔折射率: 114.5769 cm^3
• 极化性: 43.545547 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6