(3S)-1-benzyl-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine

• ChemBase编号: 542290
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c2c(nc[nH]2)C)n([C@@H]2CN(Cc3ccccc3)CCC2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-15-18(22-14-21-15)19-20-9-11-24(19)17-8-5-10-23(13-17)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,14,17H,5,8,10,12-13H2,1H3,(H,21,22)/t17-/m0/s1
• InChIKey: ZCQCJRRSVSIFLY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-benzyl-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine
• IUPAC传统名: (3S)-1-benzyl-3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidine
• 别名: 1-[(3S)-1-benzylpiperidin-3-yl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.18472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3331442
• LogD (pH = 7.4): 0.65500665
• Log P: 2.2448056
• 摩尔折射率: 106.2778 cm^3
• 极化性: 37.36456 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: 2.65
• LOG S: -2.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4