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

• ChemBase编号: 666890
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2cc(OC)ccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-24(2)15-20-22-23-21(26(20)18-7-8-18)17-9-11-25(12-10-17)14-16-5-4-6-19(13-16)27-3/h4-6,13,17-18H,7-12,14-15H2,1-3H3
• InChIKey: VLIMFQOONDZWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(3-methoxybenzyl)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): -2.110513
• LogD (pH = 7.4): 0.6667856
• Log P: 1.7746204
• 摩尔折射率: 110.4494 cm^3
• 极化性: 41.906136 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: 1.55
• LOG S: -2.21
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7