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

• ChemBase编号: 428016
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)CCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-16-20-9-15-21(16)12-5-6-18(24)22-13-7-17(8-14-22)19(25)23-10-3-2-4-11-23/h9,15,17H,2-8,10-14H2,1H3
• InChIKey: RMXYTPVIYHDNHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6034408
• LogD (pH = 7.4): 0.16440277
• Log P: 0.40946966
• 摩尔折射率: 97.6443 cm^3
• 极化性: 37.49985 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5