1-(1-methyl-1H-pyrrole-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 827997
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c1-21-7-3-5-16(21)18(24)23-8-2-4-14(10-23)17-19-6-9-22(17)11-15-12-25-13-20-15/h3,5-7,9,12-14H,2,4,8,10-11H2,1H3
• InChIKey: KOIPKZOGJGGCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9723627
• LogD (pH = 7.4): 1.587588
• Log P: 1.6134177
• 摩尔折射率: 97.696 cm^3
• 极化性: 36.672447 Å^3
• 极化表面积: 55.95 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: 0
• Log P: -0.75
• LOG S: -2.46
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4