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

• ChemBase编号: 369550
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N4O3/c1-25-8-6-20(15-25)14-24(29)28-7-2-3-21(17-28)27-11-9-26(10-12-27)16-19-4-5-22-23(13-19)31-18-30-22/h4-6,8,13,15,21H,2-3,7,9-12,14,16-18H2,1H3
• InChIKey: BEFYGEAHAGXGRR-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-(1-methyl-1H-pyrrol-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-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2028404
• LogD (pH = 7.4): 1.5577333
• Log P: 2.233999
• 摩尔折射率: 120.2966 cm^3
• 极化性: 46.751526 Å^3
• 极化表面积: 50.18 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: 3.94
• LOG S: -2.04
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5