1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine

• ChemBase编号: 372656
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H36N4O2/c1-24-9-6-20(7-10-24)27-8-2-3-21(17-27)26-13-11-25(12-14-26)16-19-4-5-22-23(15-19)29-18-28-22/h4-5,15,20-21H,2-3,6-14,16-18H2,1H3
• InChIKey: QLENXLQVAJPGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
• 别名: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.727444
• LogD (pH = 7.4): -1.2608285
• Log P: 1.8960108
• 摩尔折射率: 117.0991 cm^3
• 极化性: 46.18012 Å^3
• 极化表面积: 31.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: 0.39
• 极化表面积: 31.42 Å^2
• 可自由旋转的化学键: 4