2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 471389
• 分子式: C22H37N3OS
• 平均质量: 391.61368
• 单一同位素质量: 391.26573382
• SMILES: N1(C(CN(Cc2sc(cc2)C2CCCC2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C22H37N3OS/c1-23-11-8-19(9-12-23)25-14-13-24(16-20(25)10-15-26)17-21-6-7-22(27-21)18-4-2-3-5-18/h6-7,18-20,26H,2-5,8-17H2,1H3
• InChIKey: XIJFFEJSVYMXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-cyclopentyl-2-thienyl)methyl]-1-(1-methyl-4-piperidinyl)-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): -2.812448
• LogD (pH = 7.4): 0.4885422
• Log P: 2.9339345
• 摩尔折射率: 115.2714 cm^3
• 极化性: 45.06087 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -1.7
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6