1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 449059
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(CCN(C(=O)CN(Cc2ncccc2)C)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-18(26)22(19-8-4-3-5-9-19)11-14-25(15-12-22)21(27)17-24(2)16-20-10-6-7-13-23-20/h3-10,13H,11-12,14-17H2,1-2H3
• InChIKey: ZKZDLADGWRKWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 1-{1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.801709
• LogD (pH = 7.4): 1.9864395
• Log P: 1.9893893
• 摩尔折射率: 106.1508 cm^3
• 极化性: 41.358616 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: -2.47
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6