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

• ChemBase编号: 828121
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)15-4-1-5-16(20-15)21-9-2-3-14(12-21)17-19-8-10-22(17)11-13-6-7-13/h1,4-5,8,10,13-14H,2-3,6-7,9,11-12H2,(H,23,24)
• InChIKey: HWPFLVJOBGJZIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7273258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38768777
• LogD (pH = 7.4): 0.9855867
• Log P: 1.108303
• 摩尔折射率: 91.4038 cm^3
• 极化性: 34.28524 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: 1.19
• LOG S: -2.6
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5