1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 469989
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Cc1c(CN2CCN(CC2)C2CCSCC2)oc2c1cccc2
• InChI: InChI=1S/C19H26N2OS/c1-15-17-4-2-3-5-18(17)22-19(15)14-20-8-10-21(11-9-20)16-6-12-23-13-7-16/h2-5,16H,6-14H2,1H3
• InChIKey: IJNDGDDTCMAVCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.16510615
• LogD (pH = 7.4): 1.8655347
• Log P: 3.2069683
• 摩尔折射率: 98.8637 cm^3
• 极化性: 39.587093 Å^3
• 极化表面积: 19.62 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: 2.92
• LOG S: -3.1
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3