1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 533809
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOC)CC1)CN(C)C)C1CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)12-15-18-19-17(22(15)14-4-5-14)13-6-9-21(10-7-13)16(23)8-11-24-3/h13-14H,4-12H2,1-3H3
• InChIKey: KYTZEJBWJFYILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: ({4-cyclopropyl-5-[1-(3-methoxypropanoyl)piperidin-4-yl]-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): -1.5319883
• LogD (pH = 7.4): -0.5526013
• Log P: -0.502396
• 摩尔折射率: 94.7976 cm^3
• 极化性: 35.793694 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.63
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7