N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 849654
• 分子式: C20H27FN6O
• 平均质量: 386.4663832
• 单一同位素质量: 386.22303773
• SMILES: n1n(cc(n1)CN1C(CC1)c1ccc(cc1)F)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN6O/c1-2-22-20(28)25-10-7-18(8-11-25)27-14-17(23-24-27)13-26-12-9-19(26)15-3-5-16(21)6-4-15/h3-6,14,18-19H,2,7-13H2,1H3,(H,22,28)
• InChIKey: JFJBXOVZDMITEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.950922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89408135
• LogD (pH = 7.4): 1.3487483
• Log P: 1.3591145
• 摩尔折射率: 116.7788 cm^3
• 极化性: 40.046238 Å^3
• 极化表面积: 66.29 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: 1.19
• LOG S: -3.03
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5