4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3-phenylpropyl)piperidine

• ChemBase编号: 620554
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C22H30N6/c1-18-23-12-16-28(18)17-21-24-25-22(26(21)2)20-10-14-27(15-11-20)13-6-9-19-7-4-3-5-8-19/h3-5,7-8,12,16,20H,6,9-11,13-15,17H2,1-2H3
• InChIKey: FUDOQHXRUFAPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3-phenylpropyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(3-phenylpropyl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3-phenylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1284199
• LogD (pH = 7.4): 0.06401647
• Log P: 2.2113042
• 摩尔折射率: 114.4931 cm^3
• 极化性: 42.9304 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.12
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7