2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase编号: 686264
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4O/c1-14-4-2-6-17(21-14)19(24)23-10-3-5-16(13-23)18-20-9-11-22(18)12-15-7-8-15/h2,4,6,9,11,15-16H,3,5,7-8,10,12-13H2,1H3
• InChIKey: KNOYQPZLISCCDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3385192
• LogD (pH = 7.4): 1.9764595
• Log P: 2.005244
• 摩尔折射率: 92.8688 cm^3
• 极化性: 35.476532 Å^3
• 极化表面积: 51.02 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: 1.1
• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4