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

• ChemBase编号: 842441
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2c(OC)cccc2)CC1)CN(C)C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H29N5O/c1-22(2)14-18-20-21-19(23(18)3)15-9-11-24(12-10-15)13-16-7-5-6-8-17(16)25-4/h5-8,15H,9-14H2,1-4H3
• InChIKey: BFKKZSXKXHELTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2-methoxybenzyl)piperidin-4-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): -2.476956
• LogD (pH = 7.4): 0.31856287
• Log P: 1.3090558
• 摩尔折射率: 103.2382 cm^3
• 极化性: 38.951767 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: 1.57
• LOG S: -2.04
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6