2-(3,4-dimethoxyphenyl)-1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 828251
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C21H35N3O3/c1-22(2)11-7-12-23(3)18-8-6-13-24(16-18)21(25)15-17-9-10-19(26-4)20(14-17)27-5/h9-10,14,18H,6-8,11-13,15-16H2,1-5H3
• InChIKey: MZXCZAWUGITJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: N-{1-[(3,4-dimethoxyphenyl)acetyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8582623
• LogD (pH = 7.4): -1.2471206
• Log P: 1.4988744
• 摩尔折射率: 110.0224 cm^3
• 极化性: 42.83505 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -0.45
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6