4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 631997
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(sc(nc1C)C)CC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-13-17(26-14(2)20-13)12-18(24)21-16-8-10-23(11-9-16)19(25)22-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: RBXRSFJQMPFNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2329136
• LogD (pH = 7.4): 1.2347699
• Log P: 1.2347941
• 摩尔折射率: 102.9633 cm^3
• 极化性: 38.78421 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.82
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4