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

• ChemBase编号: 399621
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1)Cl)CN(C)C
• InChI: InChI=1S/C19H26ClN5O/c1-4-25-17(13-23(2)3)21-22-18(25)14-9-11-24(12-10-14)19(26)15-5-7-16(20)8-6-15/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: IIBDMNJKJWGUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-chlorobenzoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-chlorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(4-chlorobenzoyl)piperidin-4-yl]-4-ethyl-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): 0.74958247
• LogD (pH = 7.4): 1.733363
• Log P: 1.7841754
• 摩尔折射率: 106.6575 cm^3
• 极化性: 39.700397 Å^3
• 极化表面积: 54.26 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: 1.63
• LOG S: -3.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5