N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 630238
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ccc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-17-7-5-11-20(22-17)15-23-12-6-10-19(14-23)13-21-26(24,25)16-18-8-3-2-4-9-18/h2-5,7-9,11,19,21H,6,10,12-16H2,1H3
• InChIKey: ICMDQUTVTYLKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.613932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28895584
• LogD (pH = 7.4): 1.6630653
• Log P: 1.8136952
• 摩尔折射率: 104.3953 cm^3
• 极化性: 41.62179 Å^3
• 极化表面积: 62.3 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6