[(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 555986
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2scc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H29N3S/c1-22(2)14-17-11-21(25-16-17)15-23-7-9-24(10-8-23)20-12-18-5-3-4-6-19(18)13-20/h3-6,11,16,20H,7-10,12-15H2,1-2H3
• InChIKey: HPBFFUGJYFQKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7478079
• LogD (pH = 7.4): 1.7727551
• Log P: 3.72883
• 摩尔折射率: 108.4308 cm^3
• 极化性: 41.817886 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.03
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5