1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

• ChemBase编号: 770623
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(onc1CC1CC1)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H25N3O2/c1-14-3-2-4-17(11-14)23-16-7-9-22(10-8-16)13-19-20-18(21-24-19)12-15-5-6-15/h2-4,11,15-16H,5-10,12-13H2,1H3
• InChIKey: WVAPHRUMWSUIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3745027
• LogD (pH = 7.4): 3.3874776
• Log P: 3.4424548
• 摩尔折射率: 94.1679 cm^3
• 极化性: 35.875736 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.0
• LOG S: -3.39
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6