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

• ChemBase编号: 725865
• 分子式: C18H26ClN5
• 平均质量: 347.88554
• 单一同位素质量: 347.18767354
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(Cl)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H26ClN5/c1-22(2)13-17-20-21-18(23(17)3)15-8-6-10-24(12-15)11-14-7-4-5-9-16(14)19/h4-5,7,9,15H,6,8,10-13H2,1-3H3
• InChIKey: DEOCCPJITDPDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2-chlorobenzyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4433221
• LogD (pH = 7.4): 1.3423423
• Log P: 2.2266793
• 摩尔折射率: 101.4258 cm^3
• 极化性: 38.297657 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5