3-chloro-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 862894
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: n1c(C(=O)O)c(ccc1N1CC(c2n(Cc3cnccc3)ccn2)CCC1)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20ClN5O2/c21-16-5-6-17(24-18(16)20(27)28)25-9-2-4-15(13-25)19-23-8-10-26(19)12-14-3-1-7-22-11-14/h1,3,5-8,10-11,15H,2,4,9,12-13H2,(H,27,28)
• InChIKey: IAXZDNXBAJVSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2070011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6156286
• LogD (pH = 7.4): 1.3557338
• Log P: 1.8009229
• 摩尔折射率: 106.7223 cm^3
• 极化性: 40.104553 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.75
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5