1-[(4,5-dimethylthiophen-2-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine

• ChemBase编号: 684054
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: s1c(cc(c1C)C)CN1CCN(c2nc(C(C)C)ccc2)CC1
• Canonical SMILES: CC(c1cccc(n1)N1CCN(CC1)Cc1sc(c(c1)C)C)C
• InChI: InChI=1S/C19H27N3S/c1-14(2)18-6-5-7-19(20-18)22-10-8-21(9-11-22)13-17-12-15(3)16(4)23-17/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: PDZQZBFOMSRPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylthiophen-2-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[(4,5-dimethylthiophen-2-yl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine
• 别名: 1-[(4,5-dimethyl-2-thienyl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5426404
• LogD (pH = 7.4): 4.6668286
• Log P: 5.476723
• 摩尔折射率: 100.0862 cm^3
• 极化性: 37.78899 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.28
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4