5-(3-{[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 385509
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CC3CCCCC3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)Cn1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-10-21(28)20(12-23-16)22(29)26-9-5-8-18(13-26)14-27-15-19(24-25-27)11-17-6-3-2-4-7-17/h10,12,15,17-18H,2-9,11,13-14H2,1H3,(H,23,28)
• InChIKey: MOFBJMDYCAXVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-(3-{[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
• 别名: 5-[(3-{[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)carbonyl]-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4959698
• LogD (pH = 7.4): 2.4959671
• Log P: 2.495975
• 摩尔折射率: 124.9948 cm^3
• 极化性: 42.773148 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.13
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5