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

• ChemBase编号: 513828
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(onc1CC1CC1)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(n1)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-19(11-10-16-5-2-1-3-6-16)18-7-4-12-24(14-18)15-21-22-20(23-26-21)13-17-8-9-17/h1-3,5-6,17-18H,4,7-15H2
• InChIKey: PXCJZNXEDHTCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.32868
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1200848
• LogD (pH = 7.4): 4.1133657
• Log P: 4.1654673
• 摩尔折射率: 102.2444 cm^3
• 极化性: 39.02998 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8