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

• ChemBase编号: 349636
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1ccccc1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCCc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C23H35N5/c1-2-28-22(19-27-14-6-7-15-27)24-25-23(28)21-12-17-26(18-13-21)16-8-11-20-9-4-3-5-10-20/h3-5,9-10,21H,2,6-8,11-19H2,1H3
• InChIKey: NALJYEVXGCWLAA-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-(3-phenylpropyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-phenylpropyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-phenylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9462521
• LogD (pH = 7.4): 0.8942549
• Log P: 2.9625623
• 摩尔折射率: 118.4206 cm^3
• 极化性: 44.858673 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.36
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8