1-ethyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 594005
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-3-20-13-15(12-18(20)22)19(23)21-10-8-16(9-11-21)24-17-7-5-4-6-14(17)2/h4-7,15-16H,3,8-13H2,1-2H3
• InChIKey: MBBLSRNHWLYEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1855686
• LogD (pH = 7.4): 1.1855688
• Log P: 1.1855688
• 摩尔折射率: 92.6301 cm^3
• 极化性: 35.833714 Å^3
• 极化表面积: 49.85 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: 2.13
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4