2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3-methylpyridine

• ChemBase编号: 698176
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(c(ncc1)C1CCN(Cc2ncccc2C)CC1)CC1CC1
• Canonical SMILES: Cc1cccnc1CN1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H26N4/c1-15-3-2-8-20-18(15)14-22-10-6-17(7-11-22)19-21-9-12-23(19)13-16-4-5-16/h2-3,8-9,12,16-17H,4-7,10-11,13-14H2,1H3
• InChIKey: IKGBGBDBEHYBDK-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}methyl)-3-methylpyridine
• IUPAC传统名: 2-({4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-3-methylpyridine
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29633525
• LogD (pH = 7.4): 1.9219743
• Log P: 2.5704136
• 摩尔折射率: 92.9932 cm^3
• 极化性: 35.935177 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -0.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5