1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 609274
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H31N5O/c1-3-4-11-25-16-10-22-20(25)18-7-13-24(14-8-18)19(26)6-5-12-23-15-9-21-17(23)2/h9-10,15-16,18H,3-8,11-14H2,1-2H3
• InChIKey: KARFKCYVXVGKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.02688751
• LogD (pH = 7.4): 1.3917291
• Log P: 1.6674553
• 摩尔折射率: 103.4668 cm^3
• 极化性: 39.652798 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 8