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

• ChemBase编号: 834690
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(C2CN(C(=O)CCSC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C17H30N4OS/c1-19(2)9-5-11-20-12-8-18-17(20)15-6-4-10-21(14-15)16(22)7-13-23-3/h8,12,15H,4-7,9-11,13-14H2,1-3H3
• InChIKey: XGIODULUGBICSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.875587
• LogD (pH = 7.4): -1.0621575
• Log P: 1.2076918
• 摩尔折射率: 98.1594 cm^3
• 极化性: 37.90781 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8