1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 662758
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22ClN5O/c21-16-3-4-18-23-17(13-26(18)12-16)20(27)24-8-5-15(6-9-24)19-22-7-10-25(19)11-14-1-2-14/h3-4,7,10,12-15H,1-2,5-6,8-9,11H2
• InChIKey: SLAYWNFESTXBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
• 别名: 6-chloro-2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6414138
• LogD (pH = 7.4): 2.295416
• Log P: 2.325987
• 摩尔折射率: 105.2714 cm^3
• 极化性: 39.473415 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.42
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4