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

• ChemBase编号: 620006
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(scc(c1)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H31N3O3S/c1-18(28)24-12-20(16-31-24)14-26-6-2-3-21(15-26)27-9-7-25(8-10-27)13-19-4-5-22-23(11-19)30-17-29-22/h4-5,11-12,16,21H,2-3,6-10,13-15,17H2,1H3
• InChIKey: GRARBKVUTQWUHX-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}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.54347706
• LogD (pH = 7.4): 2.2696931
• Log P: 3.0642066
• 摩尔折射率: 123.5533 cm^3
• 极化性: 48.16227 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -0.65
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6