3-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 476859
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-3-26-15(2)10-11-17(22(26)28)21(27)25-12-6-7-16(14-25)13-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-11,16H,3,6-7,12-14H2,1-2H3,(H,23,24)
• InChIKey: FZMLRYLNASEXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
• 别名: 3-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}-1-ethyl-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7375362
• LogD (pH = 7.4): 1.968618
• Log P: 1.9726515
• 摩尔折射率: 110.8451 cm^3
• 极化性: 42.747345 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.71
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4