{1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 497288
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2c(ccc(c2)Cl)OC)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)n1nnc(c1)CN)Cl
• InChI: InChI=1S/C16H20ClN5O2/c1-24-15-3-2-11(17)8-14(15)16(23)21-6-4-13(5-7-21)22-10-12(9-18)19-20-22/h2-3,8,10,13H,4-7,9,18H2,1H3
• InChIKey: HMMWQCXFBJTUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• 别名: ({1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7822021
• LogD (pH = 7.4): -0.11660482
• Log P: 0.7817187
• 摩尔折射率: 102.9304 cm^3
• 极化性: 34.969685 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 4