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

• ChemBase编号: 592571
• 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(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N6O3/c26-18(24-5-3-23(4-6-24)17-14-20-1-2-22-17)15-11-16(13-21-12-15)19(27)25-7-9-28-10-8-25/h1-2,14-16,21H,3-13H2/t15-,16+/m1/s1
• InChIKey: SPUADFOFBUXNMR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3S,5R)-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-({(3S*,5R*)-5-[(4-pyrazin-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): -4.6605535
• LogD (pH = 7.4): -3.1841424
• Log P: -1.6255374
• 摩尔折射率: 103.8612 cm^3
• 极化性: 39.80908 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: -1.02
• LOG S: -2.47
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3