N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-4-oxopentanamide

• ChemBase编号: 425313
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CCC(=O)C)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O3/c1-18(26)9-10-23(27)25(12-13-28-2)17-19-6-5-11-24(16-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-8,19,22H,5-6,9-17H2,1-2H3
• InChIKey: OJPPUOOZXSETBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-4-oxopentanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-4-oxopentanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 18.63753
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9186751
• LogD (pH = 7.4): 0.75793266
• Log P: 2.16633
• 摩尔折射率: 112.2649 cm^3
• 极化性: 43.520035 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8