N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 604209
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)cc(=O)cc(o1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(=O)cc(o1)C)CC1CCCO1
• InChI: InChI=1S/C21H32N2O5/c1-16-12-18(24)13-20(28-16)21(25)23(15-19-4-3-10-27-19)14-17-5-7-22(8-6-17)9-11-26-2/h12-13,17,19H,3-11,14-15H2,1-2H3
• InChIKey: HSPSYUZFCJADMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)pyran-2-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6548805
• LogD (pH = 7.4): 0.11787517
• Log P: 0.9203087
• 摩尔折射率: 110.2428 cm^3
• 极化性: 41.6491 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.22
• LOG S: -3.18
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8