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

• ChemBase编号: 846280
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCC2CN(Cc3oc(cc3)CO)CCC2)CCCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H28N2O3/c21-14-17-7-6-16(23-17)13-19-9-3-4-15(12-19)5-8-18(22)20-10-1-2-11-20/h6-7,15,21H,1-5,8-14H2
• InChIKey: YEAINLXCWNBLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: [5-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.781632
• LogD (pH = 7.4): -0.01139117
• Log P: 0.95798206
• 摩尔折射率: 90.3226 cm^3
• 极化性: 34.87021 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6