1-phenyl-N-[(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 532998
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: S(=O)(=O)(NCC1CN(Cc2n(ccc2)c2cnccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H28N4O2S/c28-30(29,19-20-7-2-1-3-8-20)25-15-21-9-5-13-26(17-21)18-23-11-6-14-27(23)22-10-4-12-24-16-22/h1-4,6-8,10-12,14,16,21,25H,5,9,13,15,17-19H2
• InChIKey: ZADSHUVCSUUFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: 1-phenyl-N-[(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• 别名: 1-phenyl-N-[(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.615644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049167417
• LogD (pH = 7.4): 1.9016657
• Log P: 2.482373
• 摩尔折射率: 129.9559 cm^3
• 极化性: 47.846565 Å^3
• 极化表面积: 67.23 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7