N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)methyl]cyclopropanesulfonamide

• ChemBase编号: 698917
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(C1CC1)NCC1CCN(Cc2cn(cc2)C(C)C)CC1
• Canonical SMILES: CC(n1ccc(c1)CN1CCC(CC1)CNS(=O)(=O)C1CC1)C
• InChI: InChI=1S/C17H29N3O2S/c1-14(2)20-10-7-16(13-20)12-19-8-5-15(6-9-19)11-18-23(21,22)17-3-4-17/h7,10,13-15,17-18H,3-6,8-9,11-12H2,1-2H3
• InChIKey: UUAXFTDHUWBNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)methyl]cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(1-isopropylpyrrol-3-yl)methyl]piperidin-4-yl}methyl)cyclopropanesulfonamide
• 别名: N-({1-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}methyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.331437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9132721
• LogD (pH = 7.4): 0.86062515
• Log P: 1.7471926
• 摩尔折射率: 94.127 cm^3
• 极化性: 37.27159 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.02
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6