2-{1-cyclopentyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 571685
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCCC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H29N3OS/c25-13-10-19-15-23(11-12-24(19)18-8-4-5-9-18)16-20-14-22-21(26-20)17-6-2-1-3-7-17/h1-3,6-7,14,18-19,25H,4-5,8-13,15-16H2
• InChIKey: QHHPXOHLNICYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(2-phenyl-1,3-thiazol-5-yl)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): 0.41493168
• LogD (pH = 7.4): 2.149068
• Log P: 3.3620913
• 摩尔折射率: 117.986 cm^3
• 极化性: 42.70106 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.76
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6