1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 844557
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CC1=CCCCC1
• InChI: InChI=1S/C25H35N3O3/c29-25(16-20-5-2-1-3-6-20)28-10-4-7-22(18-28)27-13-11-26(12-14-27)17-21-8-9-23-24(15-21)31-19-30-23/h5,8-9,15,22H,1-4,6-7,10-14,16-19H2
• InChIKey: VYAKLMLQTXBCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54106146
• LogD (pH = 7.4): 2.3035474
• Log P: 2.9926233
• 摩尔折射率: 122.5465 cm^3
• 极化性: 47.770363 Å^3
• 极化表面积: 45.25 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: 3.82
• LOG S: -2.43
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5