5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylpyridine

• ChemBase编号: 653713
• 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)c2cnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4O/c1-14-4-7-16(11-21-14)19(24)23-9-2-3-17(13-23)18-20-8-10-22(18)12-15-5-6-15/h4,7-8,10-11,15,17H,2-3,5-6,9,12-13H2,1H3
• InChIKey: VKWVZKHRCLDSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylpyridine
• IUPAC传统名: 5-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methylpyridine
• 别名: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9240557
• LogD (pH = 7.4): 1.5902361
• Log P: 1.6193937
• 摩尔折射率: 93.2408 cm^3
• 极化性: 35.471382 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: 0.82
• LOG S: -2.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4