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

• ChemBase编号: 657659
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H31N5/c1-2-26-20(17-24-12-6-7-13-24)22-23-21(26)19-10-14-25(15-11-19)16-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: WQRHRIZXTPOGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-benzyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-benzyl-4-[4-ethyl-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): -2.4355562
• LogD (pH = 7.4): 0.65427965
• Log P: 2.2293324
• 摩尔折射率: 109.0646 cm^3
• 极化性: 41.24408 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.23
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6