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

• ChemBase编号: 485966
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(C2CN(C(=O)CN3CCN(CCC3)C)CCC2)n(ccn1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H29N5O/c1-19-7-4-8-21(12-11-19)14-16(23)22-9-3-5-15(13-22)17-18-6-10-20(17)2/h6,10,15H,3-5,7-9,11-14H2,1-2H3
• InChIKey: LPNAIAPRFAEKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-methyl-4-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.809519
• LogD (pH = 7.4): -1.4359045
• Log P: -0.13047798
• 摩尔折射率: 92.5382 cm^3
• 极化性: 35.646385 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.01
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3