ethyl 4-{4-[1-(N-methyl-1-thiophen-2-ylformamido)-2-phenylethyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 582757
• 分子式: C27H37N3O3S
• 平均质量: 483.66598
• 单一同位素质量: 483.25556306
• SMILES: C(=O)(N(C(C1CCN(C2CCN(C(=O)OCC)CC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3S/c1-3-33-27(32)30-17-13-23(14-18-30)29-15-11-22(12-16-29)24(20-21-8-5-4-6-9-21)28(2)26(31)25-10-7-19-34-25/h4-10,19,22-24H,3,11-18,20H2,1-2H3
• InChIKey: LPFKPDGFWNMNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[1-(N-methyl-1-thiophen-2-ylformamido)-2-phenylethyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[1-(N-methyl-1-thiophen-2-ylformamido)-2-phenylethyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{1-[methyl(2-thienylcarbonyl)amino]-2-phenylethyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7058002
• LogD (pH = 7.4): 2.224229
• Log P: 3.9742274
• 摩尔折射率: 137.2211 cm^3
• 极化性: 52.859875 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.68
• LOG S: -5.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6