N-ethyl-6-(4-methoxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 563006
• 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(N2CCC(CC2)OC)cc1)CC
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(14-18-20-9-12-22(18)2)19(25)15-5-6-17(21-13-15)24-10-7-16(26-3)8-11-24/h5-6,9,12-13,16H,4,7-8,10-11,14H2,1-3H3
• InChIKey: KUDPLTMCVYGPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-methoxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-methoxypiperidin-1-yl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(4-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): 0.34169176
• LogD (pH = 7.4): 0.958032
• Log P: 0.9769069
• 摩尔折射率: 102.5302 cm^3
• 极化性: 38.120995 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: 0.47
• LOG S: -3.74
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4