N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 571614
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC1=O)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H35N3O3/c1-3-25(23(28)18-26-13-6-10-22(26)27)17-20-8-5-12-24(16-20)14-11-19-7-4-9-21(15-19)29-2/h4,7,9,15,20H,3,5-6,8,10-14,16-18H2,1-2H3
• InChIKey: GNVFGZSUNAYYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.478855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6436496
• LogD (pH = 7.4): -0.0063047507
• Log P: 1.5036942
• 摩尔折射率: 115.6045 cm^3
• 极化性: 44.719547 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7