[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 576545
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cc2OCOc2cc1Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H34ClN3O2/c1-3-25(15-18-12-21-22(13-20(18)23)28-16-27-21)14-17-4-10-26(11-5-17)19-6-8-24(2)9-7-19/h12-13,17,19H,3-11,14-16H2,1-2H3
• InChIKey: BZMQZDIEOLKOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6968055
• LogD (pH = 7.4): -0.79271597
• Log P: 3.0129416
• 摩尔折射率: 115.6412 cm^3
• 极化性: 45.397907 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: 3.16
• LOG S: -0.6
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5