N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 846246
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCc2occc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CCc1ccco1
• InChI: InChI=1S/C20H26N2O4S/c23-20(11-10-19-9-5-13-26-19)22-12-4-8-18(15-22)14-21-27(24,25)16-17-6-2-1-3-7-17/h1-3,5-7,9,13,18,21H,4,8,10-12,14-16H2
• InChIKey: XYMURVNORNWZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[3-(2-furyl)propanoyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5041913
• LogD (pH = 7.4): 1.5039573
• Log P: 1.5041945
• 摩尔折射率: 104.0093 cm^3
• 极化性: 41.00862 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7