1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 642149
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: CCCOc1c(CN2CCCC(C2)c2nnc[nH]2)cc(cc1OC)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-3-7-25-17-14(8-15(19)9-16(17)24-2)11-23-6-4-5-13(10-23)18-20-12-21-22-18/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: KHTGFHIKEDNUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(5-chloro-3-methoxy-2-propoxybenzyl)-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.685838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58081776
• LogD (pH = 7.4): 2.1971545
• Log P: 2.5524278
• 摩尔折射率: 100.8584 cm^3
• 极化性: 38.223763 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.51
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7