N-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 473503
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H29N3O2S/c1-25-18-7-4-5-16(15-18)20-19(23)22-9-3-2-6-17(22)8-10-21-11-13-24-14-12-21/h4-5,7,15,17H,2-3,6,8-14H2,1H3,(H,20,23)
• InChIKey: WAFLKHIQSHXMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(methylthio)phenyl]-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.175474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.131929
• LogD (pH = 7.4): 2.5516717
• Log P: 2.723217
• 摩尔折射率: 105.9212 cm^3
• 极化性: 40.40336 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5