3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 739669
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1cc2c(non2)cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H30N4O3/c1-24(13-17-8-9-18-19(12-17)23-28-22-18)15-21(27)10-5-11-25(20(21)26)14-16-6-3-2-4-7-16/h8-9,12,16,27H,2-7,10-11,13-15H2,1H3
• InChIKey: UNUBWVSBKYPYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4262079
• LogD (pH = 7.4): 1.3126283
• Log P: 2.500951
• 摩尔折射率: 107.666 cm^3
• 极化性: 42.487892 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.71
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6