2,4-dimethoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 743424
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)NCC2CCN(CC2)C(C)C)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)20-9-7-14(8-10-20)12-19-18(21)16-6-5-15(22-3)11-17(16)23-4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,19,21)
• InChIKey: YQVWCSBOONMVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-2,4-dimethoxybenzamide
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-2,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.244007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.425401
• LogD (pH = 7.4): -0.26193425
• Log P: 1.9930094
• 摩尔折射率: 92.396 cm^3
• 极化性: 35.56798 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6