N-ethyl-6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 393683
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(c1cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cc(O)cc(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C22H29N3O2/c1-3-25(2)22(27)17-8-10-21(24-15-17)18-12-16(13-20(26)14-18)7-9-19-6-4-5-11-23-19/h8,10,12-15,19,23,26H,3-7,9,11H2,1-2H3
• InChIKey: XXIWYBKVTJXQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 9.58021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1142329
• LogD (pH = 7.4): 0.69181937
• Log P: 2.503539
• 摩尔折射率: 108.6828 cm^3
• 极化性: 42.97479 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6