1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 722483
• 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(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-18-16-23-9-8-20(18)25-11-5-12-26(15-14-25)21(28)17-27-13-10-24-22(27)19-6-3-2-4-7-19/h2-4,6-10,13,16H,5,11-12,14-15,17H2,1H3
• InChIKey: NXAFGFBNRNKNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7687404
• LogD (pH = 7.4): 1.3726121
• Log P: 2.3155634
• 摩尔折射率: 121.0096 cm^3
• 极化性: 42.377842 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: 2.28
• LOG S: -3.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4