3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 688591
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)NCCc2sccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)NCCc1cccs1
• InChI: InChI=1S/C17H23N5O2S/c18-15(23)12-21-9-7-19-16(21)13-3-1-8-22(11-13)17(24)20-6-5-14-4-2-10-25-14/h2,4,7,9-10,13H,1,3,5-6,8,11-12H2,(H2,18,23)(H,20,24)
• InChIKey: TVNNMBCTPOJXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(carbamoylmethyl)imidazol-2-yl]-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: 3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-[2-(2-thienyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.942321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07134247
• LogD (pH = 7.4): 0.53350544
• Log P: 0.55813116
• 摩尔折射率: 96.0418 cm^3
• 极化性: 36.68072 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6