N-{1-[(4-methylpiperidin-1-yl)sulfonyl]azepan-3-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 682276
• 分子式: C17H32N4O3S
• 平均质量: 372.52598
• 单一同位素质量: 372.2195119
• SMILES: S(=O)(=O)(N1CC(NC(=O)N2CCCC2)CCCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCCCC(C1)NC(=O)N1CCCC1
• InChI: InChI=1S/C17H32N4O3S/c1-15-7-12-20(13-8-15)25(23,24)21-11-3-2-6-16(14-21)18-17(22)19-9-4-5-10-19/h15-16H,2-14H2,1H3,(H,18,22)
• InChIKey: QLCWIFQGWQBKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylpiperidin-1-yl)sulfonyl]azepan-3-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-[1-(4-methylpiperidin-1-ylsulfonyl)azepan-3-yl]pyrrolidine-1-carboxamide
• 别名: N-{1-[(4-methylpiperidin-1-yl)sulfonyl]azepan-3-yl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49238464
• LogD (pH = 7.4): 0.49238563
• Log P: 0.49238563
• 摩尔折射率: 98.3359 cm^3
• 极化性: 39.077286 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1