2-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 646367
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(c(ncc1)C)CC(=O)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CCc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C23H32N4O/c1-19-24-11-16-27(19)18-23(28)26-14-9-21(10-15-26)22-8-13-25(17-22)12-7-20-5-3-2-4-6-20/h2-6,11,16,21-22H,7-10,12-15,17-18H2,1H3
• InChIKey: ZXQUTSYUVXYRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-methyl-1H-imidazol-1-yl)acetyl]-4-[1-(2-phenylethyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4009874
• LogD (pH = 7.4): -0.88202417
• Log P: 2.0785055
• 摩尔折射率: 113.1051 cm^3
• 极化性: 43.646862 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6