N-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}methanesulfonamide

• ChemBase编号: 752166
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(NCCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-25(23,24)19-9-8-18(22)21-12-10-20(11-13-21)17-7-6-15-4-2-3-5-16(15)14-17/h2-5,17,19H,6-14H2,1H3
• InChIKey: UXCKSLSLFYHSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8390739
• LogD (pH = 7.4): -0.105920196
• Log P: 0.44831026
• 摩尔折射率: 98.3617 cm^3
• 极化性: 38.87365 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4