N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 606631
• 分子式: C20H27N3O3S2
• 平均质量: 421.57668
• 单一同位素质量: 421.14938374
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2sc(nc2C)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H27N3O3S2/c1-15-19(27-16(2)22-15)11-20(24)23-10-6-9-18(13-23)12-21-28(25,26)14-17-7-4-3-5-8-17/h3-5,7-8,18,21H,6,9-14H2,1-2H3
• InChIKey: SYHUSDAOOGFGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1990706
• LogD (pH = 7.4): 1.2006928
• Log P: 1.2009537
• 摩尔折射率: 110.8881 cm^3
• 极化性: 43.61089 Å^3
• 极化表面积: 79.37 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: 3.09
• LOG S: -4.85
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6