ethyl 4-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 570385
• 分子式: C26H39N5O4
• 平均质量: 485.61896
• 单一同位素质量: 485.30020475
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCCN2C(=O)CCC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C26H39N5O4/c1-2-35-26(34)31-19-17-30(18-20-31)25(33)21-6-8-23(9-7-21)28-15-10-22(11-16-28)27-12-4-14-29-13-3-5-24(29)32/h6-9,22,27H,2-5,10-20H2,1H3
• InChIKey: LYQZTCIEDKOUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 极化性: 51.76464 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6249294
• LogD (pH = 7.4): -2.1316366
• Log P: 0.60565484
• 摩尔折射率: 136.2593 cm^3

Provided by Chembridge

• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.64