4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 375860
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2c(cc(cc2)OC)C)CC1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H27N5O2/c1-14-11-17(27-2)5-6-18(14)21-20(26)24-9-7-15(8-10-24)12-25-13-19(22-23-25)16-3-4-16/h5-6,11,13,15-16H,3-4,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: YHYBLLQLFNUXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.258852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9091427
• LogD (pH = 7.4): 2.9091465
• Log P: 2.9091468
• 摩尔折射率: 116.4856 cm^3
• 极化性: 39.28344 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5