N-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 401541
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H26N2O2S/c1-16(25)23-20-9-5-17(6-10-20)14-24-13-3-4-19(15-24)22(26)18-7-11-21(27-2)12-8-18/h5-12,19H,3-4,13-15H2,1-2H3,(H,23,25)
• InChIKey: ALIKZGHJIWJSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[4-(methylthio)benzoyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.351947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1771529
• LogD (pH = 7.4): 2.9503644
• Log P: 3.7638273
• 摩尔折射率: 114.2676 cm^3
• 极化性: 43.431686 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5