3-{1-[3-(4-methylphenyl)propanoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 602728
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-18-6-8-19(9-7-18)10-12-22(26)24-16-4-5-20(17-24)11-13-21(25)23-14-2-3-15-23/h6-9,20H,2-5,10-17H2,1H3
• InChIKey: DMOCSBHJHSMNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-methylphenyl)propanoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(4-methylphenyl)propanoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-(4-methylphenyl)propanoyl]-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): 3.0398347
• LogD (pH = 7.4): 3.0398352
• Log P: 3.0398352
• 摩尔折射率: 105.261 cm^3
• 极化性: 40.675655 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6