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

• ChemBase编号: 454865
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)/C=C/c2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-23(2)15-18-21-22-20(24(18)3)17-10-7-13-25(14-17)19(26)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,17H,7,10,13-15H2,1-3H3/b12-11+
• InChIKey: VNRMXBFGTOFOPI-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44683373
• LogD (pH = 7.4): 1.4333007
• Log P: 1.4844878
• 摩尔折射率: 106.6958 cm^3
• 极化性: 39.709995 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: 1.69
• LOG S: -3.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5