1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 583879
• 分子式: C18H28N4OS2
• 平均质量: 380.57112
• 单一同位素质量: 380.17045354
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H28N4OS2/c23-18(16-13-19-17(25-16)14-20-5-1-2-6-20)22-9-7-21(8-10-22)15-3-11-24-12-4-15/h13,15H,1-12,14H2
• InChIKey: MZACDUTVCARADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3460578
• LogD (pH = 7.4): 0.9820775
• Log P: 1.182611
• 摩尔折射率: 105.8362 cm^3
• 极化性: 40.676487 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4