1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 608575
• 分子式: C20H30N2OS
• 平均质量: 346.53
• 单一同位素质量: 346.20788459
• SMILES: O1c2c(CC1(C)C)cc(CN1CCN(C3CCSCC3)CC1)cc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H30N2OS/c1-20(2)14-17-13-16(3-4-19(17)23-20)15-21-7-9-22(10-8-21)18-5-11-24-12-6-18/h3-4,13,18H,5-12,14-15H2,1-2H3
• InChIKey: WOFKGMQXGWFRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0026366087
• LogD (pH = 7.4): 1.5961208
• Log P: 3.1937914
• 摩尔折射率: 103.9337 cm^3
• 极化性: 40.650757 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.25
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3