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

• ChemBase编号: 319689
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(=O)CN2CCCCC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CN1CCCCC1
• InChI: InChI=1S/C24H36N4O3/c29-24(18-25-8-2-1-3-9-25)28-10-4-5-21(17-28)27-13-11-26(12-14-27)16-20-6-7-22-23(15-20)31-19-30-22/h6-7,15,21H,1-5,8-14,16-19H2
• InChIKey: DIGNJXCWPVVFPX-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-(piperidin-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-(piperidin-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-piperidinylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.663649
• LogD (pH = 7.4): 0.73119444
• Log P: 1.8379637
• 摩尔折射率: 121.4902 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -0.11
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5