3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}sulfonyl)benzonitrile

• ChemBase编号: 484486
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H25N3O2S/c19-15-16-6-5-8-18(14-16)24(22,23)21-12-2-1-7-17(21)9-13-20-10-3-4-11-20/h5-6,8,14,17H,1-4,7,9-13H2
• InChIKey: MPRKEUWYXRWZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}sulfonyl)benzonitrile
• IUPAC传统名: 3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-ylsulfonyl}benzonitrile
• 别名: 3-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}sulfonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74500924
• LogD (pH = 7.4): 0.9616298
• Log P: 2.2772598
• 摩尔折射率: 95.9686 cm^3
• 极化性: 37.75665 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.7
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4