1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 593300
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-18-6-5-9-23-20(18)16-25-12-14-26(15-13-25)21(28)17-27-11-10-24-22(27)19-7-3-2-4-8-19/h2-11H,12-17H2,1H3
• InChIKey: AGDQXPUEEZIWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(2-phenyl-1H-imidazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.087667
• LogD (pH = 7.4): 2.1392088
• Log P: 2.1704285
• 摩尔折射率: 119.7361 cm^3
• 极化性: 42.77232 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5