ethyl 4-[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 583773
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C28H38N4O3/c1-2-35-28(34)32-18-14-25(15-19-32)30-24-12-16-31(17-13-24)26-10-8-22(9-11-26)20-27(33)29-21-23-6-4-3-5-7-23/h3-11,24-25,30H,2,12-21H2,1H3,(H,29,33)
• InChIKey: QOQKVMBJHTUTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[(1-{4-[2-(benzylamino)-2-oxoethyl]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.764983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5095132
• LogD (pH = 7.4): -0.09135809
• Log P: 2.7338023
• 摩尔折射率: 139.3766 cm^3
• 极化性: 53.7013 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7