{3-[(3-chlorophenyl)methyl]-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 484244
• 分子式: C21H28ClN3O2S
• 平均质量: 421.98392
• 单一同位素质量: 421.15907583
• SMILES: c1(ncc(s1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)N1CCOCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)N1CCOCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O2S/c22-18-4-1-3-17(11-18)12-21(16-26)5-2-6-24(15-21)14-19-13-23-20(28-19)25-7-9-27-10-8-25/h1,3-4,11,13,26H,2,5-10,12,14-16H2
• InChIKey: PMABQWXAZVEHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(3-chlorobenzyl)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0750526
• LogD (pH = 7.4): 2.8477623
• Log P: 3.7746542
• 摩尔折射率: 114.8568 cm^3
• 极化性: 44.116013 Å^3
• 极化表面积: 48.83 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: -3.94
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6