N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 523013
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2c(onc2C)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4S/c1-15-19(16(2)27-22-15)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: KKIBJEVSQRSFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(3,5-dimethyl-4-isoxazolyl)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): 0.8507129
• LogD (pH = 7.4): 0.85052574
• Log P: 0.85076356
• 摩尔折射率: 108.0466 cm^3
• 极化性: 41.831608 Å^3
• 极化表面积: 92.51 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: 2.21
• LOG S: -4.23
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6