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

• ChemBase编号: 492240
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)C2=CCCCC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H33N3O3/c28-24(20-5-2-1-3-6-20)27-10-4-7-21(17-27)26-13-11-25(12-14-26)16-19-8-9-22-23(15-19)30-18-29-22/h5,8-9,15,21H,1-4,6-7,10-14,16-18H2
• InChIKey: RKXHDWFFEWERQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6411434
• LogD (pH = 7.4): 2.3991978
• Log P: 3.059989
• 摩尔折射率: 117.9973 cm^3
• 极化性: 45.928402 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -1.69
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4