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

• ChemBase编号: 719276
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCCC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H30N4OS/c1-19(2)17-18-11-16(23-17)13-20-8-9-21(14-5-3-4-6-14)15(12-20)7-10-22/h11,14-15,22H,3-10,12-13H2,1-2H3
• InChIKey: QYFALKKVUFRCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[2-(dimethylamino)-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): -0.8696256
• LogD (pH = 7.4): 0.8469503
• Log P: 2.1296148
• 摩尔折射率: 96.7863 cm^3
• 极化性: 37.23271 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: 2.48
• LOG S: -1.75
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5