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

• ChemBase编号: 556608
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nnc(o1)CN1CC(C(=O)CCc2ccccc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nnc(o1)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-18(11-8-15-5-2-1-3-6-15)17-7-4-12-23(13-17)14-19-21-22-20(25-19)16-9-10-16/h1-3,5-6,16-17H,4,7-14H2
• InChIKey: DHYOZAMXXMFCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.307138
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6701295
• LogD (pH = 7.4): 2.658243
• Log P: 2.7096617
• 摩尔折射率: 97.7951 cm^3
• 极化性: 37.18901 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: 2.15
• LOG S: -2.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7