1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 400839
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OCC)C(C(=O)NC)CCCC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCCCC1C(=O)NC
• InChI: InChI=1S/C19H28N2O2/c1-3-23-18-12-15-8-6-7-14(15)11-16(18)13-21-10-5-4-9-17(21)19(22)20-2/h11-12,17H,3-10,13H2,1-2H3,(H,20,22)
• InChIKey: WVDGAQOBGRUONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.756611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3931419
• LogD (pH = 7.4): 2.8726459
• Log P: 3.078504
• 摩尔折射率: 93.3845 cm^3
• 极化性: 36.062172 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.72
• LOG S: -3.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5