3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 574722
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C18H28N2O2/c21-17(19-11-3-4-12-19)10-9-15-6-5-13-20(14-15)18(22)16-7-1-2-8-16/h7,15H,1-6,8-14H2
• InChIKey: PRNRSKSPPJDPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7668241
• LogD (pH = 7.4): 1.7668265
• Log P: 1.7668265
• 摩尔折射率: 88.374 cm^3
• 极化性: 33.871086 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4