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

• ChemBase编号: 677118
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C(=O)O)cc2Cl)CC1)CC1CC1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)c1nccn1CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21ClN4O2/c19-15-9-14(18(24)25)10-21-17(15)22-6-3-13(4-7-22)16-20-5-8-23(16)11-12-1-2-12/h5,8-10,12-13H,1-4,6-7,11H2,(H,24,25)
• InChIKey: MLDSVDCOLVISOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8873394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6382366
• LogD (pH = 7.4): 1.1761757
• Log P: 1.6446339
• 摩尔折射率: 96.7346 cm^3
• 极化性: 36.209023 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: 3.23
• LOG S: -4.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5