4-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 558182
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(ncc(s1)CN1CCN(c2cc(nc(c2)C)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H27N5OS/c1-15-11-17(12-16(2)21-15)23-5-3-22(4-6-23)14-18-13-20-19(26-18)24-7-9-25-10-8-24/h11-13H,3-10,14H2,1-2H3
• InChIKey: HXHZBCSYAOUIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4770561
• LogD (pH = 7.4): 0.26602194
• Log P: 2.062976
• 摩尔折射率: 106.1443 cm^3
• 极化性: 39.940468 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.58
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4