1-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 481053
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(CC2)Cc2ccc(cc2)O)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)22-21(26)18-7-13-24(14-8-18)19-9-11-23(12-10-19)15-17-3-5-20(25)6-4-17/h3-6,16,18-19,25H,7-15H2,1-2H3,(H,22,26)
• InChIKey: HQSJLKDHKJRLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(4-hydroxybenzyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.329891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.889493
• LogD (pH = 7.4): -0.6409784
• Log P: 1.0519826
• 摩尔折射率: 106.3009 cm^3
• 极化性: 41.360336 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4