1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 352790
• 分子式: C20H30N2OS
• 平均质量: 346.53
• 单一同位素质量: 346.20788459
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H30N2OS/c1-23-20-14-17-4-2-3-16(17)13-18(20)15-21-7-9-22(10-8-21)19-5-11-24-12-6-19/h13-14,19H,2-12,15H2,1H3
• InChIKey: VRIULDIHBSKOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-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): 0.31836432
• LogD (pH = 7.4): 1.9574282
• Log P: 3.4644368
• 摩尔折射率: 104.4483 cm^3
• 极化性: 40.571857 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.32
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4