N-ethyl-6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 779557
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C21H25N3O3/c1-3-22-21(26)15-10-11-19(23-13-15)24-12-6-7-16(14-24)20(25)17-8-4-5-9-18(17)27-2/h4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H,22,26)
• InChIKey: ADPGVARLVHQHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(2-methoxybenzoyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.617636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6534534
• LogD (pH = 7.4): 2.7139523
• Log P: 2.714785
• 摩尔折射率: 105.8751 cm^3
• 极化性: 39.574436 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6