1-({1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 746199
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC1)CC1CCN(CC1)CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H28N2O3/c1-23-17-4-6-18(7-5-17)24-14-13-20-11-8-16(9-12-20)15-21-10-2-3-19(21)22/h4-7,16H,2-3,8-15H2,1H3
• InChIKey: YSBXYYIJGVKJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2880602
• LogD (pH = 7.4): 0.45629573
• Log P: 1.617852
• 摩尔折射率: 94.4391 cm^3
• 极化性: 36.89749 Å^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.66