[(4-cyclopropyl-5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 364992
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)OC)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C22H33N5O/c1-16-13-17(5-8-20(16)28-4)14-26-11-9-18(10-12-26)22-24-23-21(15-25(2)3)27(22)19-6-7-19/h5,8,13,18-19H,6-7,9-12,14-15H2,1-4H3
• InChIKey: FYTBKTFPLSANSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(4-methoxy-3-methylbenzyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6934679
• LogD (pH = 7.4): 1.0650796
• Log P: 2.2880418
• 摩尔折射率: 115.4906 cm^3
• 极化性: 43.672207 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.71
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7