1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 619405
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H27N5OS/c1-4-26-15(2)10-19(16(26)3)21(27)25-8-5-6-17(11-25)20-22-7-9-24(20)12-18-13-28-14-23-18/h7,9-10,13-14,17H,4-6,8,11-12H2,1-3H3
• InChIKey: VBJHFNSAXZINCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-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): 1.808292
• LogD (pH = 7.4): 2.4235175
• Log P: 2.4493473
• 摩尔折射率: 112.8665 cm^3
• 极化性: 42.027973 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5