1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)propan-1-one

• ChemBase编号: 592427
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C(SC)C)CC1
• Canonical SMILES: CSC(C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C17H30N4OS/c1-14(23-4)17(22)21-11-6-15(7-12-21)16-18-8-13-20(16)10-5-9-19(2)3/h8,13-15H,5-7,9-12H2,1-4H3
• InChIKey: SOHRSEQPTPKDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)propan-1-one
• 别名: N,N-dimethyl-3-(2-{1-[2-(methylthio)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9210005
• LogD (pH = 7.4): -1.0956093
• Log P: 1.1759799
• 摩尔折射率: 98.2063 cm^3
• 极化性: 37.91172 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7