benzyl 4-methyl-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 813422
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1C(N(CCN1C(=O)OCc1ccccc1)C)CN1CCCC1
• Canonical SMILES: CN1CCN(CC1CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-19-11-12-21(14-17(19)13-20-9-5-6-10-20)18(22)23-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: CJZXOTZBKJCQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-methyl-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: benzyl 4-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
• 别名: 4-METHYL-3-PYRROLIDIN-1-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID BENZYL ESTER

登记号

• CAS号: 886363-00-4

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2021738
• LogD (pH = 7.4): 0.3077114
• Log P: 2.0921566
• 摩尔折射率: 91.7759 cm^3
• 极化性: 35.918854 Å^3
• 极化表面积: 36.02 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%