N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 329816
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C1CCN(CC1)CCCc1ccccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CCCc1ccccc1)NC1CC1
• InChI: InChI=1S/C20H27N5O/c26-20(21-17-8-9-17)19-15-25(23-22-19)18-10-13-24(14-11-18)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,21,26)
• InChIKey: PYCLCXYHWZTAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(3-phenylpropyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.837083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8477081
• LogD (pH = 7.4): 0.6574173
• Log P: 2.4304705
• 摩尔折射率: 113.5524 cm^3
• 极化性: 38.866753 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7