ethyl 1-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 825421
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(C2CN(CC2)Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(C1)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H34N2O2/c1-2-27-22(26)23(16-19-8-9-19)11-14-25(15-12-23)21-10-13-24(18-21)17-20-6-4-3-5-7-20/h3-7,19,21H,2,8-18H2,1H3
• InChIKey: VWKUBMAYWUUZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1-benzyl-3-pyrrolidinyl)-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19070959
• LogD (pH = 7.4): 1.7077765
• Log P: 3.7257464
• 摩尔折射率: 109.5354 cm^3
• 极化性: 43.27715 Å^3
• 极化表面积: 32.78 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: 3.94
• LOG S: -2.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6