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

• ChemBase编号: 346422
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1c(noc1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1onc(n1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C25H28N4O3/c30-25(29-14-4-5-15-29)20-8-10-21(11-9-20)31-22-12-16-28(17-13-22)18-23-26-24(27-32-23)19-6-2-1-3-7-19/h1-3,6-11,22H,4-5,12-18H2
• InChIKey: YYHZQIRHESWJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0451472
• LogD (pH = 7.4): 3.3725271
• Log P: 3.5032017
• 摩尔折射率: 134.3519 cm^3
• 极化性: 47.29841 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6