3-(pyridin-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 739172
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)CCc2ccncc2)CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1ccncc1
• InChI: InChI=1S/C17H25N3OS/c21-17(2-1-15-3-7-18-8-4-15)20-11-9-19(10-12-20)16-5-13-22-14-6-16/h3-4,7-8,16H,1-2,5-6,9-14H2
• InChIKey: YBWFHNDAEHLINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-pyridin-4-ylpropanoyl)-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): -1.3134085
• LogD (pH = 7.4): 0.5522551
• Log P: 1.1780797
• 摩尔折射率: 91.9285 cm^3
• 极化性: 35.86496 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4