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

• ChemBase编号: 476914
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOc2ccccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)15-18-21-22-20(24(18)3)16-9-12-25(13-10-16)19(26)11-14-27-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: JNFAIKWUWIOHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3158282
• LogD (pH = 7.4): 0.6717253
• Log P: 0.7230646
• 摩尔折射率: 107.0951 cm^3
• 极化性: 40.55913 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: 1.55
• LOG S: -3.23
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7