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

• ChemBase编号: 545749
• 分子式: C21H35N3OS
• 平均质量: 377.5871
• 单一同位素质量: 377.25008376
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCC2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H35N3OS/c25-14-9-19-15-23(12-13-24(19)18-5-1-2-6-18)17-21-8-7-20(26-21)16-22-10-3-4-11-22/h7-8,18-19,25H,1-6,9-17H2
• InChIKey: XODUWLIFNBHVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[5-(1-pyrrolidinylmethyl)-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): -3.2915108
• LogD (pH = 7.4): -0.02907435
• Log P: 2.9386039
• 摩尔折射率: 110.6496 cm^3
• 极化性: 43.298065 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: 3.49
• LOG S: -1.02
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7