N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 344829
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(C(=O)NCCc2cc(OC)ccc2)c2cnccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-25-18-8-4-6-16(14-18)9-11-22-20(24)19(23-12-2-3-13-23)17-7-5-10-21-15-17/h4-8,10,14-15,19H,2-3,9,11-13H2,1H3,(H,22,24)
• InChIKey: JETBUDAESDASNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.150784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25374475
• LogD (pH = 7.4): 1.8051717
• Log P: 2.0649037
• 摩尔折射率: 98.3644 cm^3
• 极化性: 38.27559 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.24
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7