(3E)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pent-3-en-1-one

• ChemBase编号: 500383
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/C)CC1)CN(C)C)CC
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H29N5O/c1-5-7-8-16(23)21-11-9-14(10-12-21)17-19-18-15(13-20(3)4)22(17)6-2/h5,7,14H,6,8-13H2,1-4H3/b7-5+
• InChIKey: CVHLJELVGBHSPC-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pent-3-en-1-one
• IUPAC传统名: (3E)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)pent-3-en-1-one
• 别名: 1-(4-ethyl-5-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48088512
• LogD (pH = 7.4): 0.5028954
• Log P: 0.5537078
• 摩尔折射率: 96.1277 cm^3
• 极化性: 35.567352 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6