1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methoxy-4-phenylpiperidine

• ChemBase编号: 610942
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)c1sc2c(n1)n(nc2C)C)c1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-13-15-16(21(2)20-13)19-17(24-15)22-11-9-18(23-3,10-12-22)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
• InChIKey: RDYGHWFGLAUIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methoxy-4-phenylpiperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methoxy-4-phenylpiperidine
• 别名: 5-(4-methoxy-4-phenylpiperidin-1-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0853417
• LogD (pH = 7.4): 3.0854354
• Log P: 3.0854366
• 摩尔折射率: 107.7053 cm^3
• 极化性: 37.02446 Å^3
• 极化表面积: 43.18 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: 2.89
• LOG S: -4.16
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3