1-(4-fluoro-3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 854806
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(c(cc2)F)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H21FN4OS/c1-14-9-15(4-5-18(14)21)20(26)25-7-2-3-16(10-25)19-22-6-8-24(19)11-17-12-27-13-23-17/h4-6,8-9,12-13,16H,2-3,7,10-11H2,1H3
• InChIKey: NECNBBVIBOGHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-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): 2.4049246
• LogD (pH = 7.4): 3.02015
• Log P: 3.0459797
• 摩尔折射率: 103.4206 cm^3
• 极化性: 38.642048 Å^3
• 极化表面积: 51.02 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: 1.31
• LOG S: -3.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4