ethyl 4-[(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 736338
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(NC(=O)Cc4cc(F)ccc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H35FN4O3/c1-2-35-27(34)32-16-12-24(13-17-32)29-23-10-14-31(15-11-23)25-8-6-22(7-9-25)30-26(33)19-20-4-3-5-21(28)18-20/h3-9,18,23-24,29H,2,10-17,19H2,1H3,(H,30,33)
• InChIKey: WIZZLELHKUNNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4-{[(3-fluorophenyl)acetyl]amino}phenyl)-4-piperidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.492909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06939873
• LogD (pH = 7.4): 0.3444946
• Log P: 3.1695995
• 摩尔折射率: 136.5388 cm^3
• 极化性: 51.513863 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.2
• LOG S: -7.32
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6