6-[4-(benzyloxy)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 373166
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1cnc(N2CCC(CC2)OCc2ccccc2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-23(2)21(25)18-9-10-20(22-15-18)24-13-11-19(12-14-24)26-16-17-7-5-4-6-8-17/h4-10,15,19H,3,11-14,16H2,1-2H3
• InChIKey: JFQVDNSRWPTHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(benzyloxy)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[4-(benzyloxy)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[4-(benzyloxy)-1-piperidinyl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.711149
• LogD (pH = 7.4): 2.7973084
• Log P: 2.7985344
• 摩尔折射率: 105.3517 cm^3
• 极化性: 39.52828 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6