2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 664275
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: N1(C(CN(Cc2sc(cc2)C2CCCC2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C23H33N3OS/c1-18-5-4-8-20(24-18)15-26-13-12-25(16-21(26)11-14-27)17-22-9-10-23(28-22)19-6-2-3-7-19/h4-5,8-10,19,21,27H,2-3,6-7,11-17H2,1H3
• InChIKey: KILHLMREARDCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(5-cyclopentyl-2-thienyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1112903
• LogD (pH = 7.4): 2.9269187
• Log P: 3.626771
• 摩尔折射率: 116.3453 cm^3
• 极化性: 45.513474 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.1
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7