1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 555228
• 分子式: C17H28ClN3
• 平均质量: 309.87732
• 单一同位素质量: 309.19717559
• SMILES: N1(Cc2c(Cl)cccc2)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C17H28ClN3/c1-19(2)11-12-20(3)16-8-6-10-21(14-16)13-15-7-4-5-9-17(15)18/h4-5,7,9,16H,6,8,10-14H2,1-3H3
• InChIKey: UIZGRCIGJJHKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-[1-(2-chlorobenzyl)-3-piperidinyl]-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5657513
• LogD (pH = 7.4): 0.29642624
• Log P: 3.0215409
• 摩尔折射率: 92.6549 cm^3
• 极化性: 36.31532 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -0.1
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5