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

• ChemBase编号: 343415
• 分子式: C25H34N2O2S
• 平均质量: 426.61466
• 单一同位素质量: 426.23409934
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2sc(cc2)CN2CCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)CN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C25H34N2O2S/c1-2-29-24(28)25(18-21-8-4-3-5-9-21)12-16-27(17-13-25)20-23-11-10-22(30-23)19-26-14-6-7-15-26/h3-5,8-11H,2,6-7,12-20H2,1H3
• InChIKey: XNJWGEKSVBDBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5055956
• LogD (pH = 7.4): 2.783857
• Log P: 5.0173573
• 摩尔折射率: 124.455 cm^3
• 极化性: 48.55894 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7