benzyl N-methyl-N-{1-methyl-4-[(pyrrolidin-1-yl)methyl]piperidin-4-yl}carbamate

• ChemBase编号: 813426
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(C(=O)OCc1ccccc1)(C1(CCN(CC1)C)CN1CCCC1)C
• Canonical SMILES: CN(C1(CCN(CC1)C)CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21-14-10-20(11-15-21,17-23-12-6-7-13-23)22(2)19(24)25-16-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-17H2,1-2H3
• InChIKey: OCRVFCRUVANALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-methyl-N-{1-methyl-4-[(pyrrolidin-1-yl)methyl]piperidin-4-yl}carbamate
• IUPAC传统名: benzyl N-methyl-N-[1-methyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]carbamate
• 别名: METHYL-(1-METHYL-4-PYRROLIDIN-1-YLMETHYL-PIPERIDIN-4-YL)-CARBAMIC ACID BENZYL ESTER

登记号

• CAS号: 672310-27-9

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7410161
• LogD (pH = 7.4): -0.61607426
• Log P: 2.135845
• 摩尔折射率: 101.3963 cm^3
• 极化性: 39.60484 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%