1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-methylpentane-1,2-dione

• ChemBase编号: 323391
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)N(CCCN(C)C)C)C
• InChI: InChI=1S/C17H33N3O2/c1-14(2)12-16(21)17(22)20-11-6-8-15(13-20)19(5)10-7-9-18(3)4/h14-15H,6-13H2,1-5H3
• InChIKey: RNMGZFORACVBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-methylpentane-1,2-dione
• IUPAC传统名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-methylpentane-1,2-dione
• 别名: 1-{3-[[3-(dimethylamino)propyl](methyl)amino]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8163939
• LogD (pH = 7.4): -0.15390791
• Log P: 1.7012204
• 摩尔折射率: 91.4966 cm^3
• 极化性: 35.64471 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -0.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6