[2-({4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 736528
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: s1c(ccc1C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2OS/c1-15-6-7-18(22-15)13-20-10-8-19(9-11-20)12-16-4-2-3-5-17(16)14-21/h2-7,21H,8-14H2,1H3
• InChIKey: KIYOQPKSQLBPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(5-methyl-2-thienyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59393084
• LogD (pH = 7.4): 2.3676717
• Log P: 3.2776277
• 摩尔折射率: 94.0255 cm^3
• 极化性: 36.163933 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 1.58
• LOG S: -1.85
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5