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

• ChemBase编号: 482933
• 分子式: C19H28FN5O
• 平均质量: 361.4569232
• 单一同位素质量: 361.22778876
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(ccc(c2)OC)F)CCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1nnc(n1C)CN(C)C)F
• InChI: InChI=1S/C19H28FN5O/c1-23(2)13-18-21-22-19(24(18)3)14-6-5-9-25(11-14)12-15-10-16(26-4)7-8-17(15)20/h7-8,10,14H,5-6,9,11-13H2,1-4H3
• InChIKey: NTTSSUYFSGQAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2-fluoro-5-methoxybenzyl)piperidin-3-yl]-4-methyl-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): -1.7839261
• LogD (pH = 7.4): 0.96949273
• Log P: 1.6076652
• 摩尔折射率: 103.3006 cm^3
• 极化性: 38.61234 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.37
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6