1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 533653
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nnc[nH]1)C1CN(Cc2cc(OC3CCCC3)ccc2)CCC1
• Canonical SMILES: C1CCC(C1)Oc1cccc(c1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H26N4O/c1-2-8-17(7-1)24-18-9-3-5-15(11-18)12-23-10-4-6-16(13-23)19-20-14-21-22-19/h3,5,9,11,14,16-17H,1-2,4,6-8,10,12-13H2,(H,20,21,22)
• InChIKey: BDHVQGKNDWWYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.671004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4329969
• LogD (pH = 7.4): 1.2766799
• Log P: 2.4775567
• 摩尔折射率: 96.731 cm^3
• 极化性: 36.777683 Å^3
• 极化表面积: 54.04 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: 2.81
• LOG S: -2.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5