1-(1-methylpiperidin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine

• ChemBase编号: 723373
• 分子式: C14H24N4S
• 平均质量: 280.43216
• 单一同位素质量: 280.17216779
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2nccs2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C14H24N4S/c1-16-5-2-13(3-6-16)18-9-7-17(8-10-18)12-14-15-4-11-19-14/h4,11,13H,2-3,5-10,12H2,1H3
• InChIKey: XDVOHIURNWJPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.789478
• LogD (pH = 7.4): -1.2481897
• Log P: 0.52052754
• 摩尔折射率: 80.6373 cm^3
• 极化性: 31.479656 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.39
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3