3-hydroxy-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 340043
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1nc(no1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1onc(n1)C
• InChI: InChI=1S/C20H28N4O3/c1-16-21-18(27-22-16)14-23(2)15-20(26)11-7-13-24(19(20)25)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,26H,6-7,10-15H2,1-2H3
• InChIKey: JGWULNDFQXWJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5151903
• LogD (pH = 7.4): 1.7136146
• Log P: 1.8048214
• 摩尔折射率: 104.3803 cm^3
• 极化性: 39.68946 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8