1-(4-methylpent-3-en-1-yl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 582112
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(CCC=C(C)C)CCC1
• Canonical SMILES: CC(=CCCN1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H26N4S/c1-15(2)5-3-8-21-9-4-6-16(11-21)18-19-7-10-22(18)12-17-13-23-14-20-17/h5,7,10,13-14,16H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: RLXHDAHVNKWOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpent-3-en-1-yl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(4-methylpent-3-en-1-yl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(4-methyl-3-penten-1-yl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80536175
• LogD (pH = 7.4): 1.0622973
• Log P: 2.958695
• 摩尔折射率: 97.0945 cm^3
• 极化性: 36.998653 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.45
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6