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

• ChemBase编号: 668906
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCCC1
• InChI: InChI=1S/C19H34N6/c1-2-25-18(15-23-11-3-4-12-23)21-22-19(25)16-7-13-24(14-8-16)17-5-9-20-10-6-17/h16-17,20H,2-15H2,1H3
• InChIKey: TUJUHYHNYMNNQR-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-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.7957087
• LogD (pH = 7.4): -3.199969
• Log P: 0.14861758
• 摩尔折射率: 104.6084 cm^3
• 极化性: 39.803345 Å^3
• 极化表面积: 49.22 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.13
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5