1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 503773
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)CCCCc1ccccc1
• InChI: InChI=1S/C23H34N2O2/c26-22(13-5-4-11-20-9-2-1-3-10-20)25-18-8-12-21(19-25)14-15-23(27)24-16-6-7-17-24/h1-3,9-10,21H,4-8,11-19H2
• InChIKey: FMJPLDPAMYLXKN-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}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-5-phenylpentan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(5-phenylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4155505
• LogD (pH = 7.4): 3.4155512
• Log P: 3.4155512
• 摩尔折射率: 109.4218 cm^3
• 极化性: 42.520584 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8