1-(2-methyl-1-benzofuran-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 486589
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H23N3O3/c1-15-12-18-13-17(5-6-20(18)28-15)22(27)25-10-7-16(8-11-25)21(26)24-14-19-4-2-3-9-23-19/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,24,26)
• InChIKey: MNXOQZLZPMUJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methyl-1-benzofuran-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.690057
• LogD (pH = 7.4): 1.7078083
• Log P: 1.7080396
• 摩尔折射率: 105.9549 cm^3
• 极化性: 41.36278 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.4
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4