2-(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 339773
• 分子式: C20H35N3OS
• 平均质量: 365.5764
• 单一同位素质量: 365.25008376
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C20H35N3OS/c1-17(2)23-12-11-22(14-18(23)8-13-24)16-20-7-6-19(25-20)15-21-9-4-3-5-10-21/h6-7,17-18,24H,3-5,8-16H2,1-2H3
• InChIKey: JUZGYFMJGXMTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-isopropyl-4-{[5-(1-piperidinylmethyl)-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): -3.0582128
• LogD (pH = 7.4): 0.32269117
• Log P: 2.8018537
• 摩尔折射率: 108.0048 cm^3
• 极化性: 42.18632 Å^3
• 极化表面积: 29.95 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: 3.6
• LOG S: -0.59
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6