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

• ChemBase编号: 402931
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2ncc(C(=O)O)cc2Cl)CCC1
• Canonical SMILES: Clc1cc(cnc1N1CCCC(C1)c1nccn1CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21ClN4O2/c19-15-8-14(18(24)25)9-21-17(15)22-6-1-2-13(11-22)16-20-5-7-23(16)10-12-3-4-12/h5,7-9,12-13H,1-4,6,10-11H2,(H,24,25)
• InChIKey: UJWGCRZQQMJAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8862972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7930944
• LogD (pH = 7.4): 1.258245
• Log P: 1.7922161
• 摩尔折射率: 96.5806 cm^3
• 极化性: 36.208645 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5