1-(2-methylphenyl)-4-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)piperazine

• ChemBase编号: 667246
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H29N3O3S/c1-17-5-2-3-7-19(17)25-11-9-24(10-12-25)18-6-4-8-26(15-18)23(27)22-21-20(16-30-22)28-13-14-29-21/h2-3,5,7,16,18H,4,6,8-15H2,1H3
• InChIKey: ZNBFMPPPXKKYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)piperazine
• 别名: 1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7117006
• LogD (pH = 7.4): 3.212778
• Log P: 3.4331224
• 摩尔折射率: 119.5972 cm^3
• 极化性: 45.282562 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3