1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 708570
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)C(N1CCCC1)(C)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)C(N1CCCC1)(C)C
• InChI: InChI=1S/C20H34N4O/c1-4-5-11-22-15-10-21-18(22)17-9-8-12-23(16-17)19(25)20(2,3)24-13-6-7-14-24/h10,15,17H,4-9,11-14,16H2,1-3H3
• InChIKey: RENBMNGQWRQQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[2-methyl-2-(1-pyrrolidinyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77769214
• LogD (pH = 7.4): 1.4892889
• Log P: 2.6936693
• 摩尔折射率: 102.2445 cm^3
• 极化性: 39.644302 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6