N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 407477
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(c(nc1)C)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-6-12(7-15-11(10)2)14(18)16-8-13-9-17(4-5-21-13)22(3,19)20/h6-7,13H,4-5,8-9H2,1-3H3,(H,16,18)
• InChIKey: LTCAFADXBDUYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.199668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0206347
• LogD (pH = 7.4): -0.9445437
• Log P: -0.9434744
• 摩尔折射率: 82.1449 cm^3
• 极化性: 32.21607 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.05
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3