N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 515155
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)C2CCOCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H34N2O5/c1-28-20-7-6-19(21(14-20)29-2)15-24-22(26)8-5-17-4-3-11-25(16-17)23(27)18-9-12-30-13-10-18/h6-7,14,17-18H,3-5,8-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: FVPILLRQINKGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.353045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4481668
• LogD (pH = 7.4): 1.4481682
• Log P: 1.4481682
• 摩尔折射率: 114.7489 cm^3
• 极化性: 44.657406 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.32
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6