6-(3-carbamoylpiperidin-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 429842
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(C(=O)N)CCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H23N5O2S/c1-2-14-11-26-16(22-14)9-21-18(25)12-5-6-15(20-8-12)23-7-3-4-13(10-23)17(19)24/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: MVQVYCIMDJYEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-carbamoylpiperidin-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-carbamoylpiperidin-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[3-(aminocarbonyl)-1-piperidinyl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 摩尔折射率: 101.0348 cm^3
• 极化性: 37.7998 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.284681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1548533
• LogD (pH = 7.4): 1.2415706
• Log P: 1.242805

Provided by Chembridge

• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.93