1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 412719
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCC(CN2CCCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)F)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c22-19-6-4-17(5-7-19)15-27-16-20(23-24-27)21(28)26-12-8-18(9-13-26)14-25-10-2-1-3-11-25/h4-7,16,18H,1-3,8-15H2
• InChIKey: MYWZSCNNQWVBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(piperidin-1-ylmethyl)piperidine
• 别名: 1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5573267
• LogD (pH = 7.4): 0.29195958
• Log P: 2.909021
• 摩尔折射率: 119.0583 cm^3
• 极化性: 40.457703 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 54.26 Å^2