2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 769923
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H28N2O/c23-20(15-17-8-7-16-5-1-2-6-19(16)17)22-13-9-18(10-14-22)21-11-3-4-12-21/h1-2,5-6,17-18H,3-4,7-15H2
• InChIKey: DBRTUAJKKHTYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9659758
• LogD (pH = 7.4): 0.13591357
• Log P: 2.4652905
• 摩尔折射率: 94.3619 cm^3
• 极化性: 36.593117 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3