5-chloro-3-fluoro-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 738430
• 分子式: C19H19ClFN5
• 平均质量: 371.8390632
• 单一同位素质量: 371.13130153
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncc(cc2F)Cl)CCC1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H19ClFN5/c20-16-10-17(21)19(24-11-16)25-8-1-2-15(13-25)18-23-7-9-26(18)12-14-3-5-22-6-4-14/h3-7,9-11,15H,1-2,8,12-13H2
• InChIKey: SBWHYQNCTUYUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-fluoro-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-3-fluoro-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-3-fluoro-2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1778398
• LogD (pH = 7.4): 3.2561753
• Log P: 3.3655026
• 摩尔折射率: 100.0545 cm^3
• 极化性: 37.40258 Å^3
• 极化表面积: 46.84 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: 2.19
• LOG S: -2.48
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4