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

• ChemBase编号: 478964
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2cc3c(cc2C)OCO3)C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-13-20-21(26-16-25-20)14-18(17)15-24-7-4-3-5-19(24)6-8-23-11-9-22(2)10-12-23/h13-14,19H,3-12,15-16H2,1-2H3
• InChIKey: OHLUPJSIBDVZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(2-{1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}ethyl)piperazine
• 别名: 1-methyl-4-(2-{1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0429938
• LogD (pH = 7.4): 0.15988691
• Log P: 2.8871546
• 摩尔折射率: 106.1556 cm^3
• 极化性: 41.621582 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.95
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5