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

• ChemBase编号: 434119
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)C2=CCCC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O3/c27-23(19-4-1-2-5-19)26-9-3-6-20(16-26)25-12-10-24(11-13-25)15-18-7-8-21-22(14-18)29-17-28-21/h4,7-8,14,20H,1-3,5-6,9-13,15-17H2
• InChIKey: RGTNSUSSUQCWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-cyclopenten-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): 0.19657505
• LogD (pH = 7.4): 1.9546292
• Log P: 2.6154203
• 摩尔折射率: 113.3963 cm^3
• 极化性: 44.086823 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: 3.55
• LOG S: -1.49
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4