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

• ChemBase编号: 571548
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-6-5-9-19(14-16)25-12-10-17(11-13-25)22-21(27)20-15-26(24-23-20)18-7-3-2-4-8-18/h2-9,14-15,17H,10-13H2,1H3,(H,22,27)
• InChIKey: SMGKHXSTPZVPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.749924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.284096
• LogD (pH = 7.4): 3.5646255
• Log P: 3.5697029
• 摩尔折射率: 107.3706 cm^3
• 极化性: 40.34963 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4