N-ethyl-6-[3-(methoxymethyl)piperidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 706176
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(COC)CCC2)cc1)CC
• Canonical SMILES: COCC1CCCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C20H29N5O2/c1-4-24(14-19-21-9-11-23(19)2)20(26)17-7-8-18(22-12-17)25-10-5-6-16(13-25)15-27-3/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3
• InChIKey: ZRECNEMDHORGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(methoxymethyl)piperidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(methoxymethyl)piperidin-1-yl]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(methoxymethyl)-1-piperidinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8441589
• LogD (pH = 7.4): 1.4601942
• Log P: 1.4790643
• 摩尔折射率: 107.2494 cm^3
• 极化性: 39.958668 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.08
• LOG S: -4.37
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5