4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 734361
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCC(NC(CCc2ccc(cc2)O)C)CC1)Nc1ccccc1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)Nc1ccccc1)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H29N3O2/c1-17(7-8-18-9-11-21(26)12-10-18)23-20-13-15-25(16-14-20)22(27)24-19-5-3-2-4-6-19/h2-6,9-12,17,20,23,26H,7-8,13-16H2,1H3,(H,24,27)
• InChIKey: MKUTWVTYETYSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.0404625
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3066022
• LogD (pH = 7.4): 0.7337319
• Log P: 2.8184152
• 摩尔折射率: 109.9158 cm^3
• 极化性: 42.001087 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.12
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6