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

• ChemBase编号: 557306
• 分子式: C19H26ClN3OS
• 平均质量: 379.94724
• 单一同位素质量: 379.14851115
• SMILES: c1(ncc(s1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3OS/c1-22(2)18-21-11-17(25-18)12-23-8-4-7-19(13-23,14-24)10-15-5-3-6-16(20)9-15/h3,5-6,9,11,24H,4,7-8,10,12-14H2,1-2H3
• InChIKey: AVWQOUDJUMTIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2823095
• LogD (pH = 7.4): 3.054448
• Log P: 3.9931545
• 摩尔折射率: 105.7823 cm^3
• 极化性: 40.452705 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: 3.45
• LOG S: -4.03
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5