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

• ChemBase编号: 589901
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)C2CN(C(=O)CN(Cc3cnccc3)C)CCC2)n(ccn1)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)c1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-22(12-15-5-3-7-20-11-15)14-17(25)24-9-4-6-16(13-24)18(26)19-21-8-10-23(19)2/h3,5,7-8,10-11,16H,4,6,9,12-14H2,1-2H3
• InChIKey: NFHFKOHSDAEPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-methyl-1H-imidazol-2-yl){1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.69364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38220176
• LogD (pH = 7.4): 0.26274204
• Log P: 0.28137106
• 摩尔折射率: 99.5177 cm^3
• 极化性: 38.089066 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6