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

• ChemBase编号: 718566
• 分子式: C26H41N5O4
• 平均质量: 487.63484
• 单一同位素质量: 487.31585482
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H41N5O4/c1-2-35-26(33)31-14-9-23(10-15-31)28-22-7-12-30(13-8-22)24-5-3-21(4-6-24)25(32)27-11-16-29-17-19-34-20-18-29/h3-6,22-23,28H,2,7-20H2,1H3,(H,27,32)
• InChIKey: OCDXCVLIJAZTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0948086
• LogD (pH = 7.4): -2.0165865
• Log P: 0.82930785
• 摩尔折射率: 137.8062 cm^3
• 极化性: 52.76362 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 1.81
• LOG S: -4.54
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 7