N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 414996
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: n1c(csc1CSC)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H25N3OS2/c1-24-14-18-21-17(13-25-18)11-20-19(23)16-7-5-15(6-8-16)12-22-9-3-2-4-10-22/h5-8,13H,2-4,9-12,14H2,1H3,(H,20,23)
• InChIKey: NZMLNKLVRUNLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.69276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13323393
• LogD (pH = 7.4): 1.4837784
• Log P: 3.0407023
• 摩尔折射率: 106.9375 cm^3
• 极化性: 40.954826 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7