1-(1,2,4-oxadiazol-3-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 576377
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1)CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nocn1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c25-20(24-10-2-1-3-11-24)16-4-6-17(7-5-16)27-18-8-12-23(13-9-18)14-19-21-15-26-22-19/h4-7,15,18H,1-3,8-14H2
• InChIKey: JUNVCHSMZCEDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,4-oxadiazol-3-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1,2,4-oxadiazol-3-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1,2,4-oxadiazol-3-ylmethyl)-4-[4-(piperidin-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): 1.4215597
• LogD (pH = 7.4): 1.8333867
• Log P: 1.842235
• 摩尔折射率: 103.7255 cm^3
• 极化性: 38.886337 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: 1.78
• LOG S: -3.42
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5