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

• ChemBase编号: 611093
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H27N3OS/c1-13-11-15(12-19-14(13)2)18(22)20-16-3-7-21(8-4-16)17-5-9-23-10-6-17/h11-12,16-17H,3-10H2,1-2H3,(H,20,22)
• InChIKey: YOUGTTVKPDHNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.333606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0677114
• LogD (pH = 7.4): -0.6265782
• Log P: 1.3541477
• 摩尔折射率: 97.4131 cm^3
• 极化性: 37.338036 Å^3
• 极化表面积: 45.23 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: 2.13
• LOG S: -3.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3