1-(2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 767407
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2ccc(cc2)CCC(O)(C)C)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,26)10-9-15-5-7-16(8-6-15)19(25)22-11-13-23-12-3-4-17(14-23)18(21)24/h5-8,17,26H,3-4,9-14H2,1-2H3,(H2,21,24)(H,22,25)
• InChIKey: MNPAJHSPCUPMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[4-(3-hydroxy-3-methylbutyl)benzoyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.936028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5394706
• LogD (pH = 7.4): 0.23363183
• Log P: 1.151314
• 摩尔折射率: 103.3312 cm^3
• 极化性: 39.651413 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.17
• LOG S: -3.29
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8