2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethenylpyridine

• ChemBase编号: 826416
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C=C)cc2)CC1)CC1CC1
• Canonical SMILES: C=Cc1ccc(nc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4/c1-2-15-5-6-18(21-13-15)22-10-7-17(8-11-22)19-20-9-12-23(19)14-16-3-4-16/h2,5-6,9,12-13,16-17H,1,3-4,7-8,10-11,14H2
• InChIKey: MEGLSKBRTQOJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethenylpyridine
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-5-ethenylpyridine
• 别名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-5-vinylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.850982
• LogD (pH = 7.4): 3.3142326
• Log P: 3.4733272
• 摩尔折射率: 94.3599 cm^3
• 极化性: 35.457478 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.02
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5