4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide

• ChemBase编号: 288952
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: O=C(N(CCc1ccccc1OC)[C@H]1CNCC1)c1ccc(CN(CC)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)N([C@H]1CNCC1)CCc1ccccc1OC)CC
• InChI: InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
• InChIKey: XKPJTOHUPQWSOJ-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
• 别名: (R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide

登记号

• CAS号: 947303-87-9
• PubChem SID: 180674483
• PubChem CID: 23661637

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1440349
• LogD (pH = 7.4): -1.2076758
• Log P: 3.3655124
• 摩尔折射率: 124.0915 cm^3
• 极化性: 47.86803 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%