3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 771562
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-17-8-10-22(27-17)15-24-23(26)11-9-18-5-4-12-25(16-18)21-13-19-6-2-3-7-20(19)14-21/h2-3,6-8,10,18,21H,4-5,9,11-16H2,1H3,(H,24,26)
• InChIKey: OVTIHCIEKQCMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.109448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0638081
• LogD (pH = 7.4): 1.1999065
• Log P: 3.4882085
• 摩尔折射率: 108.6886 cm^3
• 极化性: 41.77238 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6