4-[(3R,5R)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine

• ChemBase编号: 444099
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N6O3/c26-17(23-4-6-25(7-5-23)19-21-2-1-3-22-19)15-12-16(14-20-13-15)18(27)24-8-10-28-11-9-24/h1-3,15-16,20H,4-14H2/t15-,16-/m1/s1
• InChIKey: ITWMCPOTGKGQAC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,5R)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3R,5R)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-({(3R*,5R*)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]piperidin-3-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.066402
• LogD (pH = 7.4): -2.5880048
• Log P: -1.0293744
• 摩尔折射率: 104.4718 cm^3
• 极化性: 39.81226 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.27
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3