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

• ChemBase编号: 587098
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H36N4O3/c1-19(29)26-9-6-21(7-10-26)28-8-2-3-22(17-28)27-13-11-25(12-14-27)16-20-4-5-23-24(15-20)31-18-30-23/h4-5,15,21-22H,2-3,6-14,16-18H2,1H3
• InChIKey: AYPCYGBBBDAXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7763827
• LogD (pH = 7.4): -1.1997733
• Log P: 1.1229051
• 摩尔折射率: 121.3703 cm^3
• 极化性: 47.697105 Å^3
• 极化表面积: 48.49 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: 0.55
• LOG S: 0.28
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4