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

• ChemBase编号: 728810
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H26FN5O/c1-24-18(14-25-9-2-3-10-25)22-23-19(24)16-7-5-11-26(13-16)20(27)15-6-4-8-17(21)12-15/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3
• InChIKey: VBSSVNKNDXCYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0014710072
• LogD (pH = 7.4): 1.3762175
• Log P: 1.5277296
• 摩尔折射率: 104.7075 cm^3
• 极化性: 38.613583 Å^3
• 极化表面积: 54.26 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: 1.34
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4