methyl 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 473944
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: N1(C(=O)CCC(=O)OC)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C16H31N3O3/c1-17(2)10-6-11-18(3)14-7-5-12-19(13-14)15(20)8-9-16(21)22-4/h14H,5-13H2,1-4H3
• InChIKey: WHCCQFYXACSTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-{3-[[3-(dimethylamino)propyl](methyl)amino]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.406508
• LogD (pH = 7.4): -2.795366
• Log P: -0.04936607
• 摩尔折射率: 88.0365 cm^3
• 极化性: 34.50317 Å^3
• 极化表面积: 53.09 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: 1.65
• LOG S: 0.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7