1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 461661
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1cc2OCOc2cc1Cl)C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-20(2)7-8-21(3)15-5-4-6-22(12-15)11-14-9-17-18(10-16(14)19)24-13-23-17/h9-10,15H,4-8,11-13H2,1-3H3
• InChIKey: XHCCNUVFCSENKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3442633
• LogD (pH = 7.4): 0.2298182
• Log P: 2.6447742
• 摩尔折射率: 98.4218 cm^3
• 极化性: 38.761444 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: 0.69
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5