5,6-dimethyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 794320
• 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(c(c1)C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H27N3O2S/c1-12-11-16(17(22)19-13(12)2)18(23)20-14-3-7-21(8-4-14)15-5-9-24-10-6-15/h11,14-15H,3-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: YHBPNPMZNWWEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.015739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0256972
• LogD (pH = 7.4): -1.7013286
• Log P: 0.20028105
• 摩尔折射率: 100.8438 cm^3
• 极化性: 38.219776 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3