4-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 703661
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)ncsc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C19H28N4O3S/c24-18(22-8-10-26-11-9-22)15-2-1-5-23(12-15)16-3-6-21(7-4-16)19(25)17-13-27-14-20-17/h13-16H,1-12H2
• InChIKey: DUWFKELRRGIFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(1,3-thiazol-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3618286
• LogD (pH = 7.4): -1.9970009
• Log P: -0.0063853543
• 摩尔折射率: 104.1353 cm^3
• 极化性: 39.886444 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3