N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide hydrochloride

• ChemBase编号: 62192
• 分子式: C20H25ClN2O
• 平均质量: 344.8783
• 单一同位素质量: 344.16554111
• SMILES: C1(C(=O)N(C)C)(Cc2ccc(c3ccccc3)cc2)CNCC1.Cl
• Canonical SMILES: CN(C(=O)C1(CNCC1)Cc1ccc(cc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C20H24N2O.ClH/c1-22(2)19(23)20(12-13-21-15-20)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17;/h3-11,21H,12-15H2,1-2H3;1H
• InChIKey: KQHOTPLNSFCYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide hydrochloride
• IUPAC传统名: N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide hydrochloride
• 别名: 3-Biphenyl-4-ylmethyl-pyrrolidine-3-carboxylic acid dimethylamide hydrochloride

登记号

• MDL号: MFCD21605828
• PubChem SID: 162027931
• PubChem CID: 71298576

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21850416
• LogD (pH = 7.4): 0.224004
• Log P: 3.0135927
• 摩尔折射率: 94.2691 cm^3
• 极化性: 38.104065 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false