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

• ChemBase编号: 597572
• 分子式: C21H35N3OS
• 平均质量: 377.5871
• 单一同位素质量: 377.25008376
• SMILES: N1(C(CN(Cc2scc(c2)CN2CCCC2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H35N3OS/c25-12-7-20-15-23(10-11-24(20)19-5-1-2-6-19)16-21-13-18(17-26-21)14-22-8-3-4-9-22/h13,17,19-20,25H,1-12,14-16H2
• InChIKey: ZLHVEECLSRPUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[4-(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): -3.3222094
• LogD (pH = 7.4): 0.023090059
• Log P: 2.8061645
• 摩尔折射率: 110.8655 cm^3
• 极化性: 43.295395 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: -0.86
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7