1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 621198
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1nc(oc1CCC(=O)N1CCC(CC1)C(O)CC)CCCc1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CCc1nnc(o1)CCCc1ccccc1)O
• InChI: InChI=1S/C22H31N3O3/c1-2-19(26)18-13-15-25(16-14-18)22(27)12-11-21-24-23-20(28-21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19,26H,2,6,9-16H2,1H3
• InChIKey: OWQQDZBWISSJAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.107322
• LogD (pH = 7.4): 2.1073222
• Log P: 2.1073222
• 摩尔折射率: 109.7829 cm^3
• 极化性: 41.76304 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.02
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8