3-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 662943
• 分子式: C17H18ClN5S
• 平均质量: 359.87632
• 单一同位素质量: 359.09714428
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2ncccc2Cl)CCC1
• Canonical SMILES: Clc1cccnc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18ClN5S/c18-15-4-1-5-19-17(15)22-7-2-3-13(9-22)16-20-6-8-23(16)10-14-11-24-12-21-14/h1,4-6,8,11-13H,2-3,7,9-10H2
• InChIKey: HLZBMADUZRUGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2016156
• LogD (pH = 7.4): 3.0780797
• Log P: 3.1807377
• 摩尔折射率: 96.6812 cm^3
• 极化性: 36.42222 Å^3

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.72