1-(carbamoylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 425481
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(csc1CCNC(=O)C1CCN(CC(=O)N)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c20-17(24)12-23-10-7-15(8-11-23)19(25)21-9-6-18-22-16(13-26-18)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H2,20,24)(H,21,25)
• InChIKey: RNEAGPQXHXLHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.451078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7583671
• LogD (pH = 7.4): 0.80609006
• Log P: 1.0775751
• 摩尔折射率: 101.6073 cm^3
• 极化性: 40.67794 Å^3
• 极化表面积: 88.32 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7