6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 740817
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C(=O)O)cc2)CC1)CC1CC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)15-3-4-16(20-11-15)21-8-5-14(6-9-21)17-19-7-10-22(17)12-13-1-2-13/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2,(H,23,24)
• InChIKey: LHJUETVDWMIUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9780525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28917676
• LogD (pH = 7.4): 0.5695594
• Log P: 0.7550813
• 摩尔折射率: 91.9298 cm^3
• 极化性: 34.279007 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: 1.61
• LOG S: -2.96
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5