ethyl 3-{[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 614436
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H34N4O4/c1-3-30-21(28)11-14-24-22(29)26-15-6-7-18(17-26)9-10-20(27)25(2)16-12-19-8-4-5-13-23-19/h4-5,8,13,18H,3,6-7,9-12,14-17H2,1-2H3,(H,24,29)
• InChIKey: NUFWQQSBIVVVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-{[3-(3-{methyl[2-(2-pyridinyl)ethyl]amino}-3-oxopropyl)-1-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.277471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73084795
• LogD (pH = 7.4): 0.7742373
• Log P: 0.77482176
• 摩尔折射率: 113.8639 cm^3
• 极化性: 44.353947 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.47
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9