5-(3,3-diethylpyrrolidine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 328190
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(C(=O)N2CC(CC2)(CC)CC)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C22H32N2O3/c1-4-22(5-2)12-13-23(16-22)21(26)18-10-11-20(25)24(15-18)14-17-8-6-7-9-19(17)27-3/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: MWXNFKHUNKYKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diethylpyrrolidine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-(3,3-diethylpyrrolidine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-[(3,3-diethyl-1-pyrrolidinyl)carbonyl]-1-(2-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.712406
• LogD (pH = 7.4): 2.7124074
• Log P: 2.7124074
• 摩尔折射率: 106.1456 cm^3
• 极化性: 41.42507 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6