4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 763982
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H24N2O3/c1-14-12-15(5-10-19(14)23)20(24)22-11-3-4-17(13-22)21-16-6-8-18(25-2)9-7-16/h5-10,12,17,21,23H,3-4,11,13H2,1-2H3
• InChIKey: UJAUMXLLKXNFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-2-methylphenol
• 别名: 4-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.828131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.699866
• LogD (pH = 7.4): 3.0406272
• Log P: 3.0634866
• 摩尔折射率: 99.9091 cm^3
• 极化性: 37.2587 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4