4-[(3R,5R)-5-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine

• ChemBase编号: 518490
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-15-11-23-14-24-19(15)16-2-4-25(5-3-16)20(27)17-10-18(13-22-12-17)21(28)26-6-8-29-9-7-26/h11,14,16-18,22H,2-10,12-13H2,1H3/t17-,18-/m1/s1
• InChIKey: LERIDMSQSPFURH-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.566839
• LogD (pH = 7.4): -2.0905108
• Log P: -0.5319064
• 摩尔折射率: 109.4061 cm^3
• 极化性: 42.25007 Å^3
• 极化表面积: 87.66 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: -0.28
• LOG S: -3.2
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3