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

• ChemBase编号: 691230
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)OCC)CCN(C2CCN(c3ccc(C(=O)NC(c4ccccc4)C)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H36N4O3/c1-3-34-27(33)31-19-17-30(18-20-31)25-13-15-29(16-14-25)24-11-9-23(10-12-24)26(32)28-21(2)22-7-5-4-6-8-22/h4-12,21,25H,3,13-20H2,1-2H3,(H,28,32)
• InChIKey: QWZAJOQJBLFSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{4-[(1-phenylethyl)carbamoyl]phenyl}piperidin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{4-[(1-phenylethyl)carbamoyl]phenyl}piperidin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[1-(4-{[(1-phenylethyl)amino]carbonyl}phenyl)-4-piperidinyl]-1-piperazinecarboxylate

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): 1.4113756
• LogD (pH = 7.4): 3.0363457
• Log P: 3.3735733
• 摩尔折射率: 135.6377 cm^3
• 极化性: 51.64138 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.89
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5