1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase编号: 405006
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c(c[nH]c1C)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C14H21N5/c1-12-15-9-14(17-12)11-18-7-3-13(4-8-18)10-19-6-2-5-16-19/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,15,17)
• InChIKey: SPGIRVGYOUPSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
• 别名: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.442615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4459499
• LogD (pH = 7.4): 0.14744192
• Log P: 0.69905245
• 摩尔折射率: 86.7164 cm^3
• 极化性: 28.913277 Å^3
• 极化表面积: 49.74 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: 1
• Log P: -0.12
• LOG S: -1.29
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4