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

• ChemBase编号: 856141
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(=O)cc(o1)C)C
• InChI: InChI=1S/C23H30N2O4/c1-17-13-20(26)14-22(29-17)23(27)24(2)15-18-7-6-11-25(16-18)12-10-19-8-4-5-9-21(19)28-3/h4-5,8-9,13-14,18H,6-7,10-12,15-16H2,1-3H3
• InChIKey: WPBPIOZWABFALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25283644
• LogD (pH = 7.4): 1.5199372
• Log P: 2.445715
• 摩尔折射率: 116.6766 cm^3
• 极化性: 43.794575 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.69
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7