4-[1-(2,6-dimethylpyridine-4-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 425705
• 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)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H25N3OS/c1-13-11-15(12-14(2)18-13)17(21)20-5-3-16(4-6-20)19-7-9-22-10-8-19/h11-12,16H,3-10H2,1-2H3
• InChIKey: JRYDGNQYZKCBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,6-dimethylpyridine-4-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(2,6-dimethylpyridine-4-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-(2,6-dimethylisonicotinoyl)piperidin-4-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.301209
• LogD (pH = 7.4): -0.497111
• Log P: 0.704271
• 摩尔折射率: 92.7671 cm^3
• 极化性: 35.49684 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: 1.03
• LOG S: -2.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2