2,2-dimethyl-1-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 769288
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(CC)(C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-18(2,3)17(25)22-11-7-14(8-12-22)23-13-15(19-20-23)16(24)21-9-5-6-10-21/h13-14H,4-12H2,1-3H3
• InChIKey: VQUUAJSMKOUYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(2,2-dimethylbutanoyl)-4-[4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6076741
• LogD (pH = 7.4): 1.6076758
• Log P: 1.6076758
• 摩尔折射率: 107.3849 cm^3
• 极化性: 36.51167 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.03
• LOG S: -3.07
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4