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

• ChemBase编号: 747055
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-24(16-20-11-5-6-12-23-20)17-22(27)25-13-7-10-19(15-25)21(26)14-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3
• InChIKey: RWPMJOZWEUPDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.38

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.395927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1021428
• LogD (pH = 7.4): 2.2868686
• Log P: 2.2898183
• 摩尔折射率: 106.1227 cm^3
• 极化性: 41.3596 Å^3
• 极化表面积: 53.51 Å^2