ethyl 1-[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase编号: 472305
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H40N4O4/c1-2-34-26(32)22-4-3-12-30(20-22)24-9-13-29(14-10-24)23-7-5-21(6-8-23)25(31)27-11-15-28-16-18-33-19-17-28/h5-8,22,24H,2-4,9-20H2,1H3,(H,27,31)
• InChIKey: YKARJDFHORWQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 1'-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2837281
• LogD (pH = 7.4): -0.15377668
• Log P: 1.7142763
• 摩尔折射率: 134.752 cm^3
• 极化性: 51.62037 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7