6-(propan-2-yl)-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 728156
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)16-4-3-15(17(22)19-16)18(23)21-7-5-14(6-8-21)20-9-11-24-12-10-20/h3-4,13-14H,5-12H2,1-2H3,(H,19,22)
• InChIKey: HLBKZAQECMKLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.697542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2620924
• LogD (pH = 7.4): -0.54102415
• Log P: 0.7220473
• 摩尔折射率: 101.3611 cm^3
• 极化性: 38.220573 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3