1-(cyclobutylmethyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 585054
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1oc(cc1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(o1)C)CC1CCC1
• InChI: InChI=1S/C17H26N2O3/c1-13-6-7-15(22-13)10-18-12-17(21)8-3-9-19(16(17)20)11-14-4-2-5-14/h6-7,14,18,21H,2-5,8-12H2,1H3
• InChIKey: KCAUPDUTTCBSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4509735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.92701393
• LogD (pH = 7.4): 0.7314918
• Log P: 1.138551
• 摩尔折射率: 84.6331 cm^3
• 极化性: 32.96256 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.54
• LOG S: -3.21
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6