ethyl 1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 834950
• 分子式: C26H33F3N2O2S
• 平均质量: 494.6126296
• 单一同位素质量: 494.22148397
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3sc(cc3)CN3CCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)CN1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H33F3N2O2S/c1-2-33-24(32)25(17-20-6-5-7-21(16-20)26(27,28)29)10-14-31(15-11-25)19-23-9-8-22(34-23)18-30-12-3-4-13-30/h5-9,16H,2-4,10-15,17-19H2,1H3
• InChIKey: JNAFFFRFGSSIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40954003
• LogD (pH = 7.4): 3.6926384
• Log P: 5.8952055
• 摩尔折射率: 130.4287 cm^3
• 极化性: 49.537525 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.64
• LOG S: -5.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7