3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 600410
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)N2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C21H34N2O2/c1-17(20-7-5-18(2)25-20)9-14-22-15-10-19(11-16-22)6-8-21(24)23-12-3-4-13-23/h5,7,17,19H,3-4,6,8-16H2,1-2H3
• InChIKey: WNDQVFTVDXFVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-[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): -0.50217915
• LogD (pH = 7.4): 0.82233924
• Log P: 2.8692336
• 摩尔折射率: 102.8375 cm^3
• 极化性: 39.62267 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.02
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7