2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}sulfonyl)benzonitrile

• ChemBase编号: 856546
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C(CCN2CCOCC2)CCCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H25N3O3S/c19-15-16-5-1-2-7-18(16)25(22,23)21-9-4-3-6-17(21)8-10-20-11-13-24-14-12-20/h1-2,5,7,17H,3-4,6,8-14H2
• InChIKey: CNRZIRPKMZPOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}sulfonyl)benzonitrile
• IUPAC传统名: 2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-ylsulfonyl}benzonitrile
• 别名: 2-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}sulfonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69574016
• LogD (pH = 7.4): 1.6108791
• Log P: 1.652962
• 摩尔折射率: 97.5021 cm^3
• 极化性: 38.466522 Å^3
• 极化表面积: 73.64 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.69
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4