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

• ChemBase编号: 595068
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(OC)CCC2)cc1)CC
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(14-18-20-9-11-22(18)2)19(25)15-7-8-17(21-12-15)24-10-5-6-16(13-24)26-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3
• InChIKey: SYTUAAQFCGMIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-methoxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-methoxypiperidin-1-yl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(3-methoxy-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): 0.803307
• LogD (pH = 7.4): 1.4155
• Log P: 1.4343098
• 摩尔折射率: 102.3094 cm^3
• 极化性: 38.12092 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4