N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide

• ChemBase编号: 643205
• 分子式: C19H26N4O2S2
• 平均质量: 406.56534
• 单一同位素质量: 406.14971809
• SMILES: S(=O)(=O)(NCC1CN(Cc2cnc(nc2)SC)CCC1)Cc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2S2/c1-26-19-20-10-18(11-21-19)14-23-9-5-8-17(13-23)12-22-27(24,25)15-16-6-3-2-4-7-16/h2-4,6-7,10-11,17,22H,5,8-9,12-15H2,1H3
• InChIKey: YTLGIHZERPEQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide
• 别名: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.61385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82942927
• LogD (pH = 7.4): 2.0923457
• Log P: 2.2020185
• 摩尔折射率: 111.8521 cm^3
• 极化性: 43.885975 Å^3
• 极化表面积: 75.19 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: 1.99
• LOG S: -3.95
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6