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

• ChemBase编号: 757969
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)N(C)C
• InChI: InChI=1S/C15H21N5OS/c1-18(2)15(21)20-6-3-4-12(8-20)14-16-5-7-19(14)9-13-10-22-11-17-13/h5,7,10-12H,3-4,6,8-9H2,1-2H3
• InChIKey: MRQYPVQZAIFZIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.008440483
• LogD (pH = 7.4): 0.6236595
• Log P: 0.64948857
• 摩尔折射率: 85.9626 cm^3
• 极化性: 32.655315 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3