4-(5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 856105
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H24ClN3O2S/c21-17-5-1-3-15(11-17)19(25)16-4-2-6-23(13-16)14-18-12-22-20(27-18)24-7-9-26-10-8-24/h1,3,5,11-12,16H,2,4,6-10,13-14H2
• InChIKey: JUQFRAIWUIMGAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.344233
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8179717
• LogD (pH = 7.4): 3.4783833
• Log P: 3.86697
• 摩尔折射率: 109.4194 cm^3
• 极化性: 41.794342 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5