N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 824056
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c25-19(22-16-6-2-1-3-7-16)24-9-4-5-15(11-24)18-20-8-10-23(18)12-17-13-26-14-21-17/h1-3,6-8,10,13-15H,4-5,9,11-12H2,(H,22,25)
• InChIKey: RCUPUUQFQBBOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.420528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.802333
• LogD (pH = 7.4): 2.4175515
• Log P: 2.443381
• 摩尔折射率: 102.6243 cm^3
• 极化性: 38.525196 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.1
• LOG S: -2.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4