dimethyl[3-(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 546041
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H30N4OS/c1-23(2)12-6-13-24-16-11-22-20(24)17-9-14-25(15-10-17)21(26)18-7-4-5-8-19(18)27-3/h4-5,7-8,11,16-17H,6,9-10,12-15H2,1-3H3
• InChIKey: GQXYFOLOUXNXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}imidazol-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-(2-{1-[2-(methylthio)benzoyl]piperidin-4-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): -1.6209478
• LogD (pH = 7.4): 0.2044434
• Log P: 2.4760325
• 摩尔折射率: 114.6616 cm^3
• 极化性: 43.59019 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: 1.64
• LOG S: -3.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7