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

• ChemBase编号: 535593
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-3-17-19-8-13-22(17)14-18(23)21-11-6-16(7-12-21)15(2)20-9-4-5-10-20/h8,13,15-16H,3-7,9-12,14H2,1-2H3
• InChIKey: RLHLENWLDMZAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(1-pyrrolidin-1-ylethyl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1399252
• LogD (pH = 7.4): -1.7972082
• Log P: 1.3302246
• 摩尔折射率: 92.9062 cm^3
• 极化性: 35.963173 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5