N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 752867
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C23H30N2O3/c1-17-7-4-5-9-20(17)10-12-25-11-6-8-19(16-25)15-24(3)23(27)22-14-21(26)13-18(2)28-22/h4-5,7,9,13-14,19H,6,8,10-12,15-16H2,1-3H3
• InChIKey: MVPULUNATGLVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxopyran-2-carboxamide
• 别名: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09685517
• LogD (pH = 7.4): 1.8044542
• Log P: 3.1168077
• 摩尔折射率: 115.2546 cm^3
• 极化性: 43.04081 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6