2-[1-(1-methylpiperidin-4-yl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 713493
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: N1(C(CN(Cc2c(ccs2)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1sccc1C
• InChI: InChI=1S/C18H31N3OS/c1-15-6-12-23-18(15)14-20-9-10-21(17(13-20)5-11-22)16-3-7-19(2)8-4-16/h6,12,16-17,22H,3-5,7-11,13-14H2,1-2H3
• InChIKey: IPQYDJIMUGPGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[(3-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.360243
• LogD (pH = 7.4): -1.0711455
• Log P: 1.6444958
• 摩尔折射率: 98.8609 cm^3
• 极化性: 38.41653 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -0.48
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5