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

• ChemBase编号: 617129
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ccc(c2)C)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(C)ccc1Cl)CN(C)C
• InChI: InChI=1S/C20H28ClN5O/c1-5-26-18(13-24(3)4)22-23-19(26)15-8-10-25(11-9-15)20(27)16-12-14(2)6-7-17(16)21/h6-7,12,15H,5,8-11,13H2,1-4H3
• InChIKey: XMVCEJCFKDGSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2-chloro-5-methylbenzoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2-chloro-5-methylbenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2-chloro-5-methylbenzoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.263004
• LogD (pH = 7.4): 2.2467844
• Log P: 2.2975967
• 摩尔折射率: 111.6987 cm^3
• 极化性: 41.473274 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
• 质子受体: 4