3-methyl-1-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 627594
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)c2cnc(N3CCSCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCSCC1)C
• InChI: InChI=1S/C20H29N3O2S/c1-15(2)12-18(24)17-4-3-7-23(14-17)20(25)16-5-6-19(21-13-16)22-8-10-26-11-9-22/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3
• InChIKey: KJFOCFVUROENNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-{1-[(6-thiomorpholin-4-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 19.919321
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0235035
• LogD (pH = 7.4): 3.1068122
• Log P: 3.1079931
• 摩尔折射率: 108.4306 cm^3
• 极化性: 40.864365 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5