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

• ChemBase编号: 404209
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H32N4O3S/c1-16-22-18(15-29-16)14-20(26)24-8-4-19(5-9-24)23-6-2-17(3-7-23)21(27)25-10-12-28-13-11-25/h15,17,19H,2-14H2,1H3
• InChIKey: CNBJSHHUVAXCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3421757
• LogD (pH = 7.4): -1.8407643
• Log P: -0.0590627
• 摩尔折射率: 112.7814 cm^3
• 极化性: 43.666164 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.12
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4