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

• ChemBase编号: 838467
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5/c1-2-6-18(7-3-1)16-26-14-10-19(11-15-26)22-24-23-21(27(22)20-8-9-20)17-25-12-4-5-13-25/h1-3,6-7,19-20H,4-5,8-17H2
• InChIKey: DDNBXURKSLHOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-benzyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-benzyl-4-[4-cyclopropyl-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): -2.3324158
• LogD (pH = 7.4): 0.76289606
• Log P: 2.338089
• 摩尔折射率: 111.5272 cm^3
• 极化性: 42.35413 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: 2.33
• LOG S: -2.85
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6