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

• ChemBase编号: 851795
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C1CCOCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C22H34N2O4/c1-26-20-7-6-18(21(14-20)27-2)15-23-22(25)8-5-17-4-3-11-24(16-17)19-9-12-28-13-10-19/h6-7,14,17,19H,3-5,8-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: MTCDSUDLTIGRNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.538944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6881868
• LogD (pH = 7.4): -0.69770676
• Log P: 1.7614541
• 摩尔折射率: 110.2025 cm^3
• 极化性: 43.113617 Å^3
• 极化表面积: 60.03 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: 1.54
• LOG S: -2.92
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6