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

• ChemBase编号: 759608
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2sccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1cccs1)C
• InChI: InChI=1S/C18H27N5OS/c1-21(2)13-16-19-20-18(22(16)3)14-8-10-23(11-9-14)17(24)7-6-15-5-4-12-25-15/h4-5,12,14H,6-11,13H2,1-3H3
• InChIKey: MTOVDUHKJPQISE-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-(thiophen-2-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-(thiophen-2-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(2-thienyl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 极化性: 38.54213 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12204526
• LogD (pH = 7.4): 1.1095989
• Log P: 1.1609381
• 摩尔折射率: 102.8004 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.14