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

• ChemBase编号: 443811
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1nc(no1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)Cc1onc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-15-20-17(26-21-15)13-22(2)14-19(25)10-6-11-23(18(19)24)12-9-16-7-4-3-5-8-16/h3-5,7-8,25H,6,9-14H2,1-2H3
• InChIKey: UFHIFZYSPVYQPA-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.09495117
• LogD (pH = 7.4): 1.2933754
• Log P: 1.3845822
• 摩尔折射率: 99.7793 cm^3
• 极化性: 37.85247 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.442353
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6