3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 539278
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1nc(oc1CCC(=O)N1C(CCc2ncccc2)CCCC1)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c32-27(31-21-9-7-14-24(31)17-16-23-13-6-8-20-28-23)19-18-26-30-29-25(33-26)15-5-4-12-22-10-2-1-3-11-22/h1-3,6,8,10-11,13,20,24H,4-5,7,9,12,14-19,21H2
• InChIKey: YNVTUWZOMPRCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 2-[2-(1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinyl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8108633
• LogD (pH = 7.4): 3.857581
• Log P: 3.8582127
• 摩尔折射率: 130.0989 cm^3
• 极化性: 49.83043 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -7.78
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 11