1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-4-phenylbutan-1-one

• ChemBase编号: 856492
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCCc2ccccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)CCCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-21(12-6-10-19-8-2-1-3-9-19)24-17-7-11-20(18-24)13-14-22(26)23-15-4-5-16-23/h1-3,8-9,20H,4-7,10-18H2
• InChIKey: BBUZBUQSPHBRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-4-phenylbutan-1-one
• IUPAC传统名: 1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-4-phenylbutan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(4-phenylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9709818
• LogD (pH = 7.4): 2.9709826
• Log P: 2.9709826
• 摩尔折射率: 104.8208 cm^3
• 极化性: 40.75375 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7