benzyl 2-[(pyrrolidin-1-yl)methyl]piperidine-1-carboxylate

• ChemBase编号: 813423
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1CCN(C(C1)CN1CCCC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)OCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-18(22-15-16-8-2-1-3-9-16)20-13-5-4-10-17(20)14-19-11-6-7-12-19/h1-3,8-9,17H,4-7,10-15H2
• InChIKey: SSEKKSJFODDION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[(pyrrolidin-1-yl)methyl]piperidine-1-carboxylate
• IUPAC传统名: benzyl 2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
• 别名: 2-PYRROLIDIN-1-YLMETHYL-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER

登记号

• CAS号: 675602-64-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09796581
• LogD (pH = 7.4): 1.5023346
• Log P: 3.0954032
• 摩尔折射率: 87.8678 cm^3
• 极化性: 34.392616 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%