({4-cyclopropyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 487640
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O/c1-15-4-6-17(7-5-15)21(27)25-12-10-16(11-13-25)20-23-22-19(14-24(2)3)26(20)18-8-9-18/h4-7,16,18H,8-14H2,1-3H3
• InChIKey: QLAZSHCYOQAISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7727163
• LogD (pH = 7.4): 1.7521033
• Log P: 1.8023087
• 摩尔折射率: 109.3565 cm^3
• 极化性: 40.69509 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5