1-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 791443
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-15-4-6-16(7-5-15)25-17-8-12-21(13-9-17)19(23)10-14-20-11-2-3-18(20)22/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: BSDIFPJCGGSWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[4-(4-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49401212
• LogD (pH = 7.4): 0.49401227
• Log P: 0.49401227
• 摩尔折射率: 94.0016 cm^3
• 极化性: 36.60123 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6