N-{4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase编号: 771570
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H28N4O3S/c1-17(26)23-19-8-10-21(11-9-19)29(27,28)25-14-5-7-20(16-25)24(2)15-12-18-6-3-4-13-22-18/h3-4,6,8-11,13,20H,5,7,12,14-16H2,1-2H3,(H,23,26)
• InChIKey: BEQODJHEOAPXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC传统名: N-[4-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-ylsulfonyl)phenyl]acetamide
• 别名: N-{4-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)sulfonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.478439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68119645
• LogD (pH = 7.4): 1.0497551
• Log P: 1.5738335
• 摩尔折射率: 114.7355 cm^3
• 极化性: 44.63443 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.36
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6