3-phenyl-1-{1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 639950
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(oc(n1)CN1CC(C(=O)CCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nnc(o1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-21(14-13-18-8-3-1-4-9-18)20-12-7-15-26(16-20)17-22-24-25-23(28-22)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2
• InChIKey: MYTASTFIFFWQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-{1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinyl}-1-propanone

理论计算性质

JChem

• Acid pKa: 19.261604
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.252184
• LogD (pH = 7.4): 3.6640222
• Log P: 3.831571
• 摩尔折射率: 121.0568 cm^3
• 极化性: 42.764217 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.47
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7