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

• ChemBase编号: 688157
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: N1(C(CN(Cc2sc(cc2)C2CCCC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H32N2OS/c1-15(2)21-11-10-20(13-17(21)9-12-22)14-18-7-8-19(23-18)16-5-3-4-6-16/h7-8,15-17,22H,3-6,9-14H2,1-2H3
• InChIKey: HFVCPSQDCNZMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7131207
• LogD (pH = 7.4): 2.4417548
• Log P: 3.6805112
• 摩尔折射率: 98.9877 cm^3
• 极化性: 38.73677 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -2.18
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5