dimethyl(2-{2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 494087
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H29N5OS/c1-4-6-17-21-16(14-26-17)19(25)24-9-5-7-15(13-24)18-20-8-10-23(18)12-11-22(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3
• InChIKey: PRLCLLLBRGGYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2282084
• LogD (pH = 7.4): 0.72726643
• Log P: 2.2565756
• 摩尔折射率: 105.3883 cm^3
• 极化性: 40.105183 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7