3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 685818
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(C(=O)N2CCCC2)CC1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)C(=O)N1CCCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(12-23-15(3)19-14(2)20-23)17(24)22-10-6-16(7-11-22)18(25)21-8-4-5-9-21/h13,16H,4-12H2,1-3H3
• InChIKey: UPCBQDPGBHCDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4354367
• LogD (pH = 7.4): 0.43636554
• Log P: 0.4363774
• 摩尔折射率: 107.7132 cm^3
• 极化性: 36.55342 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: 0.25
• LOG S: -3.26
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4