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

• ChemBase编号: 706029
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)C3CCCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-10-19(26)17(11-21-14)20(27)24-8-6-15(7-9-24)12-25-13-18(22-23-25)16-4-2-3-5-16/h10-11,13,15-16H,2-9,12H2,1H3,(H,21,26)
• InChIKey: KEPYGJRIWBFINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-1H-pyridin-4-one
• 别名: 5-({4-[(4-cyclopentyl-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: 12.123727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8212436
• LogD (pH = 7.4): 1.8212403
• Log P: 1.8212482
• 摩尔折射率: 115.9175 cm^3
• 极化性: 39.01972 Å^3
• 极化表面积: 80.12 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: -0.37
• LOG S: -2.89
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4