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

• ChemBase编号: 471400
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)COc1cccc(c1C)C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-17-9-6-11-20(18(17)2)26-16-21(25)24-14-7-10-19(15-24)23(5)13-8-12-22(3)4/h6,9,11,19H,7-8,10,12-16H2,1-5H3
• InChIKey: KTTQQHPEMCJWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.571795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8334777
• LogD (pH = 7.4): -0.22233789
• Log P: 2.5236235
• 摩尔折射率: 108.4186 cm^3
• 极化性: 42.014236 Å^3
• 极化表面积: 36.02 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: 2.58
• LOG S: -4.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8