1-(6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 515787
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C2CCN(c3cc(N4CCC(CC4)O)ncn3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H33N5O2/c1-15-12-25(13-16(2)27-15)17-3-7-23(8-4-17)19-11-20(22-14-21-19)24-9-5-18(26)6-10-24/h11,14-18,26H,3-10,12-13H2,1-2H3/t15-,16+
• InChIKey: HLLVAISLPZAWDS-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(6-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2462618
• LogD (pH = 7.4): 0.5914424
• Log P: 1.4142536
• 摩尔折射率: 109.294 cm^3
• 极化性: 40.93427 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 1.07
• LOG S: -1.84
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3