1-(4-ethylpiperazin-1-yl)-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 817916
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1(C(=O)CCC2CCN(Cc3nccs3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C18H30N4OS/c1-2-20-10-12-22(13-11-20)18(23)4-3-16-5-8-21(9-6-16)15-17-19-7-14-24-17/h7,14,16H,2-6,8-13,15H2,1H3
• InChIKey: GWNKHLPRNDHMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7128983
• LogD (pH = 7.4): 0.5200372
• Log P: 1.1972196
• 摩尔折射率: 99.1084 cm^3
• 极化性: 38.531746 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6