N-(2,4-dimethoxyphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 631484
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-5-4-6-19(24-17)16-26-13-11-18(12-14-26)7-10-23(27)25-21-9-8-20(28-2)15-22(21)29-3/h4-6,8-9,15,18H,7,10-14,16H2,1-3H3,(H,25,27)
• InChIKey: LONNKVXFRRFDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.809392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23888972
• LogD (pH = 7.4): 2.005661
• Log P: 2.7350523
• 摩尔折射率: 115.2748 cm^3
• 极化性: 44.39019 Å^3
• 极化表面积: 63.69 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: 2.67
• LOG S: -3.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6