2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 652242
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1csc(c1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cncs1
• InChI: InChI=1S/C19H25N3O3S/c1-24-17-6-2-3-7-18(17)25-13-19(23)21-9-15-5-4-8-22(11-15)12-16-10-20-14-26-16/h2-3,6-7,10,14-15H,4-5,8-9,11-13H2,1H3,(H,21,23)
• InChIKey: HEYXGIQFSNEXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.691544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8227342
• LogD (pH = 7.4): 0.9350039
• Log P: 1.597289
• 摩尔折射率: 101.5633 cm^3
• 极化性: 39.491253 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8