3-{[(2,4-dimethoxyphenyl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 715384
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCNCc2c(cc(cc2)OC)OC)CC(CCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CNCCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C18H28N2O3/c1-14-5-4-10-20(13-14)18(21)8-9-19-12-15-6-7-16(22-2)11-17(15)23-3/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
• InChIKey: DAADILZEYYANRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,4-dimethoxyphenyl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(2,4-dimethoxyphenyl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: (2,4-dimethoxybenzyl)[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9718365
• LogD (pH = 7.4): 0.719846
• Log P: 1.7869966
• 摩尔折射率: 91.2456 cm^3
• 极化性: 35.78058 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7