N-[2-(cyclohexylsulfanyl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 356292
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(C(=O)NCCSC2CCCCC2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H29N3O2S/c23-19(21-9-14-25-17-6-2-1-3-7-17)18(16-5-4-8-20-15-16)22-10-12-24-13-11-22/h4-5,8,15,17-18H,1-3,6-7,9-14H2,(H,21,23)
• InChIKey: PIVGPTGIEKOHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(cyclohexylthio)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.283531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9055002
• LogD (pH = 7.4): 1.9683675
• Log P: 1.9692265
• 摩尔折射率: 102.3056 cm^3
• 极化性: 40.238472 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: 1.94
• LOG S: -2.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7