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

• ChemBase编号: 463123
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C22H28N6/c1-17-3-2-4-18(13-17)14-26-10-7-19(8-11-26)22-25-24-21(28(22)20-5-6-20)15-27-12-9-23-16-27/h2-4,9,12-13,16,19-20H,5-8,10-11,14-15H2,1H3
• InChIKey: WIOYJGOWYYPTNI-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-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3379475
• LogD (pH = 7.4): 0.76362497
• Log P: 2.3339953
• 摩尔折射率: 112.9488 cm^3
• 极化性: 42.273304 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