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

• ChemBase编号: 560602
• 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)C(c2ccccc2)NC)CC1)Cc1ccncc1
• Canonical SMILES: CNC(C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-24-21(19-5-3-2-4-6-19)23(29)27-14-9-20(10-15-27)22-26-13-16-28(22)17-18-7-11-25-12-8-18/h2-8,11-13,16,20-21,24H,9-10,14-15,17H2,1H3
• InChIKey: MXRRDHHHXQGXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7042191
• LogD (pH = 7.4): 0.9141383
• Log P: 1.8667175
• 摩尔折射率: 113.2956 cm^3
• 极化性: 43.929256 Å^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.22