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

• ChemBase编号: 374524
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(ncc(s1)CN1CCC(C(Cc2ccccc2)O)CC1)N1CCCC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnc(s1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N3OS/c25-20(14-17-6-2-1-3-7-17)18-8-12-23(13-9-18)16-19-15-22-21(26-19)24-10-4-5-11-24/h1-3,6-7,15,18,20,25H,4-5,8-14,16H2
• InChIKey: IWYJPJIVFLMZIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2192566
• LogD (pH = 7.4): 2.9897814
• Log P: 3.7555277
• 摩尔折射率: 108.6162 cm^3
• 极化性: 41.53575 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.61
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6