1-(2,6-dimethylpyridine-4-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 555765
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H25N3OS/c1-13-11-15(12-14(2)18-13)17(21)20-7-5-19(6-8-20)16-3-9-22-10-4-16/h11-12,16H,3-10H2,1-2H3
• InChIKey: VFGPARJNBCWCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-(2,6-dimethylisonicotinoyl)-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): -1.2296566
• LogD (pH = 7.4): 0.53270626
• Log P: 1.016086
• 摩尔折射率: 92.4591 cm^3
• 极化性: 35.49602 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2