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

• ChemBase编号: 318973
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2ccncc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)14-17-21-22-19(24(17)3)16-8-12-25(13-9-16)18(26)5-4-15-6-10-20-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
• InChIKey: USWKVYWXPGUTLB-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-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(3-pyridin-4-ylpropanoyl)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): -1.1250741
• LogD (pH = 7.4): -0.02269592
• Log P: 0.03038437
• 摩尔折射率: 103.5996 cm^3
• 极化性: 38.98079 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6