6-methyl-1-{3-oxo-3-[4-(thian-4-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 493275
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H27N3O2S/c1-15-3-2-4-18(23)21(15)8-5-17(22)20-11-9-19(10-12-20)16-6-13-24-14-7-16/h2-4,16H,5-14H2,1H3
• InChIKey: XBDWXUHIECMTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[4-(thian-4-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[4-(thian-4-yl)piperazin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8771261
• LogD (pH = 7.4): -0.12628727
• Log P: 0.49779606
• 摩尔折射率: 101.6639 cm^3
• 极化性: 38.219776 Å^3
• 极化表面积: 43.86 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: 1.2
• LOG S: -2.77
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4