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

• ChemBase编号: 652051
• 分子式: C18H26ClN5
• 平均质量: 347.88554
• 单一同位素质量: 347.18767354
• SMILES: n1(c(nnc1C1CCN(Cc2cc(Cl)ccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H26ClN5/c1-22(2)13-17-20-21-18(23(17)3)15-7-9-24(10-8-15)12-14-5-4-6-16(19)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
• InChIKey: SKAVDRQQRMGEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(3-chlorobenzyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4353667
• LogD (pH = 7.4): 1.3470681
• Log P: 2.0707717
• 摩尔折射率: 101.5798 cm^3
• 极化性: 38.293976 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: 2.25
• LOG S: -2.65
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5