N-(1-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide

• ChemBase编号: 438272
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)C(NC(=O)C)C(C)C)CC1)C1CC1
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1)NC(=O)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)17(19-13(3)24)18(25)22-8-6-14(7-9-22)10-23-11-16(20-21-23)15-4-5-15/h11-12,14-15,17H,4-10H2,1-3H3,(H,19,24)
• InChIKey: QNVLEQAVJMFWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• IUPAC传统名: N-(1-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• 别名: N-[1-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-methylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.612888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9966698
• LogD (pH = 7.4): 0.99667144
• Log P: 0.9966739
• 摩尔折射率: 106.1424 cm^3
• 极化性: 36.559887 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.09
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6