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

• ChemBase编号: 520906
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCCC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H32N4OS/c24-12-7-17-14-21(10-11-23(17)16-5-1-2-6-16)15-18-13-20-19(25-18)22-8-3-4-9-22/h13,16-17,24H,1-12,14-15H2
• InChIKey: SDXVWIGIIIFEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46112394
• LogD (pH = 7.4): 1.2564255
• Log P: 2.5354123
• 摩尔折射率: 104.3273 cm^3
• 极化性: 40.186626 Å^3
• 极化表面积: 42.84 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: 3.11
• LOG S: -2.42
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6