N-tert-butyl-4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxamide

• ChemBase编号: 539828
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)NC(C)(C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)22-19(25)23-11-8-16(9-12-23)27-17-7-5-6-15(14-17)18(24)21-10-13-26-4/h5-7,14,16H,8-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: LYFVGAULPQBYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxamide
• IUPAC传统名: N-tert-butyl-4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxamide
• 别名: N-(tert-butyl)-4-(3-{[(2-methoxyethyl)amino]carbonyl}phenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.408837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0407056
• LogD (pH = 7.4): 1.040706
• Log P: 1.040706
• 摩尔折射率: 104.6411 cm^3
• 极化性: 40.108215 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7