N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 525626
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(cs1)CNC(=O)CN1CC(c2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H26N4OS/c1-22(2)19-21-17(14-25-19)11-20-18(24)13-23-10-6-9-16(12-23)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,24)
• InChIKey: AAGZYXUJYROLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.817602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68034726
• LogD (pH = 7.4): 2.325803
• Log P: 2.6910608
• 摩尔折射率: 102.7009 cm^3
• 极化性: 39.16971 Å^3
• 极化表面积: 48.47 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: 2.09
• LOG S: -3.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6