4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine

• ChemBase编号: 558915
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C22H28N6/c1-17-2-4-18(5-3-17)14-26-11-8-19(9-12-26)22-25-24-21(28(22)20-6-7-20)15-27-13-10-23-16-27/h2-5,10,13,16,19-20H,6-9,11-12,14-15H2,1H3
• InChIKey: LZUQCZXSASWTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2765293
• LogD (pH = 7.4): 0.8636508
• Log P: 2.3339953
• 摩尔折射率: 112.9488 cm^3
• 极化性: 42.27327 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.49
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6