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

• ChemBase编号: 376556
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: C(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O4/c29-24(20-5-2-1-3-6-20)25(30)28-10-4-7-21(17-28)27-13-11-26(12-14-27)16-19-8-9-22-23(15-19)32-18-31-22/h1-3,5-6,8-9,15,21H,4,7,10-14,16-18H2
• InChIKey: LUWVMXBOBGGMNB-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-phenylethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1828903
• LogD (pH = 7.4): 2.6259396
• Log P: 2.8099322
• 摩尔折射率: 121.5312 cm^3
• 极化性: 47.33403 Å^3
• 极化表面积: 62.32 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: 3.0
• LOG S: -1.02
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5