1-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 599521
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCC(CC1)C(C(C)C)O
• InChI: InChI=1S/C23H33N3O4/c1-16(2)23(28)18-12-14-26(15-13-18)22(27)11-10-21-25-24-20(30-21)9-6-17-4-7-19(29-3)8-5-17/h4-5,7-8,16,18,23,28H,6,9-15H2,1-3H3
• InChIKey: SYRURNYQMBVKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.870055
• LogD (pH = 7.4): 1.8700551
• Log P: 1.8700551
• 摩尔折射率: 116.1167 cm^3
• 极化性: 44.292187 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -4.8
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7