ethyl 4-[3-(4-hydroxyphenyl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 525229
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(c3ccc(cc3)O)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O4/c1-2-27-21(26)23-12-10-18(11-13-23)22-20(25)17-5-3-4-16(14-17)15-6-8-19(24)9-7-15/h3-9,14,18,24H,2,10-13H2,1H3,(H,22,25)
• InChIKey: VCQQJSPGPSINMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-hydroxyphenyl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-hydroxyphenyl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(4'-hydroxybiphenyl-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.8619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6210027
• LogD (pH = 7.4): 2.619534
• Log P: 2.6210217
• 摩尔折射率: 103.2447 cm^3
• 极化性: 40.60686 Å^3
• 极化表面积: 78.87 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: 2.47
• LOG S: -3.42
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5