2-[methyl(phenyl)amino]-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 827927
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN(c2ccccc2)C)CC1)Cc1ccncc1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-26(21-5-3-2-4-6-21)18-22(29)27-14-9-20(10-15-27)23-25-13-16-28(23)17-19-7-11-24-12-8-19/h2-8,11-13,16,20H,9-10,14-15,17-18H2,1H3
• InChIKey: XQWBJGPFYLNCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: N-methyl-N-(2-oxo-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)aniline

理论计算性质

JChem

• Acid pKa: 18.591583
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2747772
• LogD (pH = 7.4): 2.1711688
• Log P: 2.204456
• 摩尔折射率: 114.7309 cm^3
• 极化性: 43.544 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6