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

• ChemBase编号: 621659
• 分子式: C22H26ClN3O3S
• 平均质量: 447.97814
• 单一同位素质量: 447.13834039
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C22H26ClN3O3S/c23-16-3-1-4-17(13-16)24-7-9-25(10-8-24)18-5-2-6-26(14-18)22(27)21-20-19(15-30-21)28-11-12-29-20/h1,3-4,13,15,18H,2,5-12,14H2
• InChIKey: XCHIYDBQCPQHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8904387
• LogD (pH = 7.4): 3.3374822
• Log P: 3.5237458
• 摩尔折射率: 119.3608 cm^3
• 极化性: 45.421345 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: 3.3
• LOG S: -4.46
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3