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

• ChemBase编号: 580921
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCC2CN(Cc3oc(cc3)C)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N2O2/c1-15-6-8-17(22-15)14-19-10-4-5-16(13-19)7-9-18(21)20-11-2-3-12-20/h6,8,16H,2-5,7,9-14H2,1H3
• InChIKey: MNPJVVDBAPMXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(5-methyl-2-furyl)methyl]-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): -0.9729391
• LogD (pH = 7.4): 0.75049996
• Log P: 2.004892
• 摩尔折射率: 88.7789 cm^3
• 极化性: 34.17122 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.38
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5