6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 775106
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]c(=O)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C17H21N5O2/c23-16-3-1-2-14(18-16)17(24)21-8-6-12(7-9-21)10-22-11-15(19-20-22)13-4-5-13/h1-3,11-13H,4-10H2,(H,18,23)
• InChIKey: NLAMMYCQVIUQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.568528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.513494
• LogD (pH = 7.4): 0.51093113
• Log P: 0.51353174
• 摩尔折射率: 102.5563 cm^3
• 极化性: 33.515125 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: -0.94
• LOG S: -2.09
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4