1-(pyrrolidin-1-yl)-2-(4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-one

• ChemBase编号: 366851
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnc[nH]1)C1CCN(Cc2ccc(OCC(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C20H27N5O2/c26-19(25-9-1-2-10-25)14-27-18-5-3-16(4-6-18)13-24-11-7-17(8-12-24)20-21-15-22-23-20/h3-6,15,17H,1-2,7-14H2,(H,21,22,23)
• InChIKey: JTLFOJBMKROJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-2-(4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-2-(4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethanone
• 别名: 1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.953231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2904167
• LogD (pH = 7.4): -0.5575366
• Log P: 0.5950068
• 摩尔折射率: 105.713 cm^3
• 极化性: 39.83456 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6