4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 850957
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-3-7-17(9-14)27-13-16-6-4-8-24(12-16)21(26)19-11-23-20(25)18(10-22)15(19)2/h3,5,7,9,11,16H,4,6,8,12-13H2,1-2H3,(H,23,25)
• InChIKey: CTRUNEFUVYCYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-5-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0053883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8035176
• LogD (pH = 7.4): 1.3818398
• Log P: 1.8153353
• 摩尔折射率: 102.7403 cm^3
• 极化性: 38.879387 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.67
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 4