ethyl 4-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 550726
• 分子式: C25H39N5O4
• 平均质量: 473.60826
• 单一同位素质量: 473.30020475
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCN2CCOCC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCN1CCOCC1
• InChI: InChI=1S/C25H39N5O4/c1-2-34-25(32)30-15-13-29(14-16-30)24(31)21-3-5-23(6-4-21)28-10-7-22(8-11-28)26-9-12-27-17-19-33-20-18-27/h3-6,22,26H,2,7-20H2,1H3
• InChIKey: JSRXKHLRVBHNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(4-morpholinyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3809626
• LogD (pH = 7.4): -1.6345814
• Log P: 0.8732974
• 摩尔折射率: 133.3019 cm^3
• 极化性: 50.925568 Å^3
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 6