1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 491577
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1nnc([nH]1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nnc([nH]1)C)CC1CCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-13-19-15(21-20-13)10-18-12-17(24)8-5-9-22(16(17)23)11-14-6-3-2-4-7-14/h14,18,24H,2-12H2,1H3,(H,19,20,21)
• InChIKey: SVCSLUUKNPFZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 1.06
• LOG S: -3.17
• 极化表面积: 94.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.345847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.435111
• LogD (pH = 7.4): -0.22310023
• Log P: -0.11481009
• 摩尔折射率: 93.2332 cm^3
• 极化性: 35.727673 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6