5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 838010
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CN(C(=O)CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C23H31N5O2/c1-26-17-24-25-22(26)19-11-14-27(15-12-19)23(30)20-9-10-21(29)28(16-20)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,17,19-20H,5,8-16H2,1H3
• InChIKey: ZDVQXWPPUKFYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1027584
• LogD (pH = 7.4): 1.1029191
• Log P: 1.1029212
• 摩尔折射率: 117.7303 cm^3
• 极化性: 44.364807 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6