4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,6-dimethylpyridine

• ChemBase编号: 424222
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(c(ncc1)C1CCN(c2cc(nc(c2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H26N4/c1-14-11-18(12-15(2)21-14)22-8-5-17(6-9-22)19-20-7-10-23(19)13-16-3-4-16/h7,10-12,16-17H,3-6,8-9,13H2,1-2H3
• InChIKey: PAIOTVHWEYPEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,6-dimethylpyridine
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2,6-dimethylpyridine
• 别名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2,6-dimethylpyridine

理论计算性质

Provided by Chembridge

• Log P: 2.73
• LOG S: -3.79
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 93.5431 cm^3
• 极化性: 35.46353 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4613266
• LogD (pH = 7.4): 0.6499269
• Log P: 2.4049077