N-[2-(pyridin-3-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 364904
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(c2ccc(C(=O)NCCc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCCc1cccnc1
• InChI: InChI=1S/C18H21N3O/c22-18(20-11-9-15-4-3-10-19-14-15)16-5-7-17(8-6-16)21-12-1-2-13-21/h3-8,10,14H,1-2,9,11-13H2,(H,20,22)
• InChIKey: UTEIMEGSHKJDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-(2-pyridin-3-ylethyl)-4-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2600589
• LogD (pH = 7.4): 2.355485
• Log P: 2.3568654
• 摩尔折射率: 89.2134 cm^3
• 极化性: 33.314278 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.703293

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5