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

• ChemBase编号: 473800
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)CCC2CCN(Cc3oc(cc3)CC)CC2)CCCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-2-17-6-7-18(23-17)15-20-13-9-16(10-14-20)5-8-19(22)21-11-3-4-12-21/h6-7,16H,2-5,8-15H2,1H3
• InChIKey: FKUXMFLTEYJFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(5-ethyl-2-furyl)methyl]-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): -0.61268944
• LogD (pH = 7.4): 1.0758188
• Log P: 2.4494607
• 摩尔折射率: 93.3799 cm^3
• 极化性: 36.01216 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.03
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5