3-{[1-(ethylsulfanyl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 752297
• 分子式: C14H28N2OS
• 平均质量: 272.44992
• 单一同位素质量: 272.19223453
• SMILES: N1(C(=O)CCNC(CSCC)C)CCC(CC1)C
• Canonical SMILES: CCSCC(NCCC(=O)N1CCC(CC1)C)C
• InChI: InChI=1S/C14H28N2OS/c1-4-18-11-13(3)15-8-5-14(17)16-9-6-12(2)7-10-16/h12-13,15H,4-11H2,1-3H3
• InChIKey: GWFYCVIFNPJQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(ethylsulfanyl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[1-(ethylsulfanyl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: N-[2-(ethylthio)-1-methylethyl]-3-(4-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3974618
• LogD (pH = 7.4): -0.23708297
• Log P: 1.7618865
• 摩尔折射率: 80.1261 cm^3
• 极化性: 31.58441 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7