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

• ChemBase编号: 706948
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncon3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1nocn1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c25-20(24-10-4-1-5-11-24)17-6-2-3-7-18(17)27-16-8-12-23(13-9-16)14-19-21-15-26-22-19/h2-3,6-7,15-16H,1,4-5,8-14H2
• InChIKey: GMHATRFQAXWSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,4-oxadiazol-3-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1,2,4-oxadiazol-3-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1,2,4-oxadiazol-3-ylmethyl)-4-[2-(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): 1.4533933
• LogD (pH = 7.4): 1.834386
• Log P: 1.842235
• 摩尔折射率: 103.7255 cm^3
• 极化性: 38.888992 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: 1.53
• LOG S: -3.21
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5