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

• ChemBase编号: 698368
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(oc(c(c1)C)C)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-13-18(23-16(15)2)14-20-11-7-17(8-12-20)5-6-19(22)21-9-3-4-10-21/h13,17H,3-12,14H2,1-2H3
• InChIKey: UXHYSEBVXSHDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(4,5-dimethyl-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): -0.7047376
• LogD (pH = 7.4): 0.934221
• Log P: 2.4403598
• 摩尔折射率: 93.8971 cm^3
• 极化性: 35.93421 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: 2.54
• LOG S: -2.91
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5