1-cyclopropyl-4-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 502851
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)C1)C1CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H26N2O4/c1-25-16-4-6-17(7-5-16)26-18-8-10-21(11-9-18)20(24)14-12-19(23)22(13-14)15-2-3-15/h4-7,14-15,18H,2-3,8-13H2,1H3
• InChIKey: YJPGUJJINQULDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6232324
• LogD (pH = 7.4): 0.6232327
• Log P: 0.6232327
• 摩尔折射率: 96.5147 cm^3
• 极化性: 37.716644 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5