1-(2-methylpyridin-4-yl)-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 479041
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2scc(c2)CN2CCCCC2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C21H30N4S/c1-18-13-20(5-6-22-18)25-11-9-24(10-12-25)16-21-14-19(17-26-21)15-23-7-3-2-4-8-23/h5-6,13-14,17H,2-4,7-12,15-16H2,1H3
• InChIKey: NICUCCQDPQNQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(2-methylpyridin-4-yl)-4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.892787
• LogD (pH = 7.4): 0.4913712
• Log P: 3.2712245
• 摩尔折射率: 111.1585 cm^3
• 极化性: 42.42881 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.45
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5