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

• ChemBase编号: 579426
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(N3CCC(C(=O)OCC)CC3)CC2)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C28H37N3O3/c1-3-34-28(33)24-13-17-30(18-14-24)26-15-19-31(20-16-26)25-11-9-23(10-12-25)27(32)29-21(2)22-7-5-4-6-8-22/h4-12,21,24,26H,3,13-20H2,1-2H3,(H,29,32)
• InChIKey: VYNPAXZMRXGBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7764018
• LogD (pH = 7.4): 2.4308875
• Log P: 3.899273
• 摩尔折射率: 136.8438 cm^3
• 极化性: 52.349167 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -7.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6