4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylbenzoyl)piperidine

• ChemBase编号: 423153
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1)C)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-3-27-20(16-25-12-4-5-13-25)23-24-21(27)18-10-14-26(15-11-18)22(28)19-8-6-17(2)7-9-19/h6-9,18H,3-5,10-16H2,1-2H3
• InChIKey: NMWHTZZCTZXGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methylbenzoyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55043167
• LogD (pH = 7.4): 1.9416932
• Log P: 2.0993495
• 摩尔折射率: 114.4349 cm^3
• 极化性: 42.536697 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: 2.03
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5