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

• ChemBase编号: 775750
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)Cc2cnccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O3/c29-24(14-19-3-1-7-25-15-19)28-8-2-4-21(17-28)27-11-9-26(10-12-27)16-20-5-6-22-23(13-20)31-18-30-22/h1,3,5-7,13,15,21H,2,4,8-12,14,16-18H2
• InChIKey: WDQRLHRPXSRNLF-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-pyridinylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7809483
• LogD (pH = 7.4): 1.0503305
• Log P: 1.7127664
• 摩尔折射率: 118.4842 cm^3
• 极化性: 46.38446 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -0.56
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5