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

• ChemBase编号: 666941
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1nnc(o1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H32N4O3/c1-15-20-21-17(26-15)13-22(2)14-19(25)10-6-11-23(18(19)24)12-9-16-7-4-3-5-8-16/h16,25H,3-14H2,1-2H3
• InChIKey: MDTRWRVWAIXAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6423522
• LogD (pH = 7.4): 0.5937957
• Log P: 0.6952142
• 摩尔折射率: 100.9605 cm^3
• 极化性: 38.592247 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7