1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 458803
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C2CCSCC2)CCN(Cc2cc3c(cc2C)OCCO3)CC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H28N2O2S/c1-15-12-18-19(23-9-8-22-18)13-16(15)14-20-4-6-21(7-5-20)17-2-10-24-11-3-17/h12-13,17H,2-11,14H2,1H3
• InChIKey: ZHSCMPFYQFWARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5360233
• LogD (pH = 7.4): 1.0793241
• Log P: 2.6409764
• 摩尔折射率: 101.1025 cm^3
• 极化性: 39.470287 Å^3
• 极化表面积: 24.94 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: 2.14
• LOG S: -2.56
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3