4-(2-methyl-1H-imidazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 573207
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)CCCn1ccnc1C
• InChI: InChI=1S/C19H32N4O/c1-17-20-10-16-22(17)13-6-8-19(24)23-14-3-2-7-18(23)9-15-21-11-4-5-12-21/h10,16,18H,2-9,11-15H2,1H3
• InChIKey: FULSINQBCRGZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1293046
• LogD (pH = 7.4): -0.99917364
• Log P: 1.2401183
• 摩尔折射率: 97.7425 cm^3
• 极化性: 37.80616 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7