N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 791455
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N1CC(CNC(=O)C2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H31N3O3S/c1-13(2)18-9-6-15(7-10-18)16(20)17-11-14-5-4-8-19(12-14)23(3,21)22/h13-15H,4-12H2,1-3H3,(H,17,20)
• InChIKey: ZBEDJPPMMHLKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.690125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6700702
• LogD (pH = 7.4): -2.3536181
• Log P: -0.29570672
• 摩尔折射率: 92.2988 cm^3
• 极化性: 36.811577 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: -0.3
• LOG S: -2.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4