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

• ChemBase编号: 626153
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(OCC2(CNCCC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)OCC1(C)CCCNC1
• InChI: InChI=1S/C19H26N4O2S/c1-3-15-11-26-17(23-15)10-22-18(24)14-5-6-16(21-9-14)25-13-19(2)7-4-8-20-12-19/h5-6,9,11,20H,3-4,7-8,10,12-13H2,1-2H3,(H,22,24)
• InChIKey: IQCRWFGTHWVCJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0235395
• LogD (pH = 7.4): -0.28813294
• Log P: 2.1932817
• 摩尔折射率: 102.2378 cm^3
• 极化性: 39.46075 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.7
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6