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

• ChemBase编号: 761651
• 分子式: C19H25N3O2S2
• 平均质量: 391.5507
• 单一同位素质量: 391.13881906
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(ccs2)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H25N3O2S2/c1-14-4-10-25-18(14)17(23)15-3-2-5-21(12-15)13-16-11-20-19(26-16)22-6-8-24-9-7-22/h4,10-11,15H,2-3,5-9,12-13H2,1H3
• InChIKey: KBELLUKDYFKGFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578068
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.842387
• LogD (pH = 7.4): 3.4124305
• Log P: 3.689228
• 摩尔折射率: 106.5457 cm^3
• 极化性: 40.362225 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: 3.16
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5