({1-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine

• ChemBase编号: 712741
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)c2c(ccc(c2)F)OC)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C17H22FN5O2/c1-19-10-13-11-23(21-20-13)14-5-7-22(8-6-14)17(24)15-9-12(18)3-4-16(15)25-2/h3-4,9,11,14,19H,5-8,10H2,1-2H3
• InChIKey: CQKDRGXCKAFKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7155617
• LogD (pH = 7.4): 0.018645465
• Log P: 0.75295633
• 摩尔折射率: 103.1166 cm^3
• 极化性: 34.61814 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.8
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5