ethyl 2-(4-{[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]amino}phenyl)acetate

• ChemBase编号: 513211
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CC(C(=O)N2CCCC2)CCC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-2-28-19(25)14-16-7-9-18(10-8-16)22-21(27)24-13-5-6-17(15-24)20(26)23-11-3-4-12-23/h7-10,17H,2-6,11-15H2,1H3,(H,22,27)
• InChIKey: QGRKTYFZBQLVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]amino}phenyl)acetate
• IUPAC传统名: ethyl 2-{4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonylamino]phenyl}acetate
• 别名: ethyl [4-({[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• Acid pKa: 13.404826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7404379
• LogD (pH = 7.4): 1.7404377
• Log P: 1.7404382
• 摩尔折射率: 107.6009 cm^3
• 极化性: 40.82273 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.45
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6