1-(3-methylpyridin-2-yl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 332238
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: N1(c2ncccc2C)CCN(Cc2sc(cc2)CN2CCCCC2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H30N4S/c1-18-6-5-9-22-21(18)25-14-12-24(13-15-25)17-20-8-7-19(26-20)16-23-10-3-2-4-11-23/h5-9H,2-4,10-17H2,1H3
• InChIKey: IUFKBIBTBASTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-methylpyridin-2-yl)-4-{[5-(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): -0.70610684
• LogD (pH = 7.4): 2.6777382
• Log P: 4.3801727
• 摩尔折射率: 111.7058 cm^3
• 极化性: 42.435806 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: 3.06
• LOG S: -3.51
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5