N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-hydroxy-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 740257
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(CN(C(=O)CO)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: OCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c24-16-20(25)23(13-17-6-4-10-21-12-17)15-18-7-5-11-22(14-18)19-8-2-1-3-9-19/h4,6,10,12,18-19,24H,1-3,5,7-9,11,13-16H2
• InChIKey: IQIQFJXCUDXALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-hydroxy-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-hydroxy-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-hydroxy-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.631306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0916367
• LogD (pH = 7.4): -1.1327496
• Log P: 1.4348506
• 摩尔折射率: 99.6017 cm^3
• 极化性: 38.945465 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.93
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6