1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 578235
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1onc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-15-21-19(27-22-15)14-23-12-8-18(9-13-23)26-17-6-4-16(5-7-17)20(25)24-10-2-3-11-24/h4-7,18H,2-3,8-14H2,1H3
• InChIKey: QPYTVPLWLKEGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6030481
• LogD (pH = 7.4): 1.6063205
• Log P: 1.659862
• 摩尔折射率: 103.5652 cm^3
• 极化性: 38.80929 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5