2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 692709
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-8-4-5-9-18(16)19(22(2)3)21(26)24-14-10-17(11-15-24)20(25)23-12-6-7-13-23/h4-5,8-9,17,19H,6-7,10-15H2,1-3H3
• InChIKey: WQLPUSSJRLNUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.065702125
• LogD (pH = 7.4): 1.5507947
• Log P: 1.8777307
• 摩尔折射率: 104.6259 cm^3
• 极化性: 40.35587 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4