N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 589139
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2ccccc2)CC1)CN1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-20-8-9-25(16-20)14-19-15-27(24-23-19)13-18-6-10-26(11-7-18)21(29)22-12-17-4-2-1-3-5-17/h1-5,15,18,20,28H,6-14,16H2,(H,22,29)
• InChIKey: ZJLUNGRUFMZTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• 别名: N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.538329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73756576
• LogD (pH = 7.4): 0.52190447
• Log P: 0.6301034
• 摩尔折射率: 122.9241 cm^3
• 极化性: 42.75303 Å^3
• 极化表面积: 86.52 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.49
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6