1-(3-benzoylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 834249
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-23(15-19-11-5-6-12-22-19)16-20(25)24-13-7-10-18(14-24)21(26)17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3
• InChIKey: IXRDMEMRPBLBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-benzoylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: {1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.393959
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6924167
• LogD (pH = 7.4): 1.8771422
• Log P: 1.880092
• 摩尔折射率: 101.6668 cm^3
• 极化性: 39.496902 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.23
• LOG S: -2.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6