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

• ChemBase编号: 547609
• 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(c2ncc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18ClN5S/c18-14-3-4-16(20-8-14)22-6-1-2-13(9-22)17-19-5-7-23(17)10-15-11-24-12-21-15/h3-5,7-8,11-13H,1-2,6,9-10H2
• InChIKey: RWKVZPTVMWQVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{3-[1-(1,3-thiazol-4-ylmethyl)-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): 2.232424
• LogD (pH = 7.4): 3.0785162
• Log P: 3.1807377
• 摩尔折射率: 96.6812 cm^3
• 极化性: 36.406395 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: 1.99
• LOG S: -3.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4