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

• ChemBase编号: 443699
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(ncc(s1)CN1CC(Cc2ccc(cc2)CO)CC1)N1CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H27N3OS/c24-15-17-5-3-16(4-6-17)11-18-7-10-22(13-18)14-19-12-21-20(25-19)23-8-1-2-9-23/h3-6,12,18,24H,1-2,7-11,13-15H2
• InChIKey: QSMJCZGGOYYJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30454746
• LogD (pH = 7.4): 1.9154338
• Log P: 3.4857593
• 摩尔折射率: 104.5606 cm^3
• 极化性: 39.68863 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: 1.56
• LOG S: -2.13
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6