3-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase编号: 693744
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C17H27N5O3/c1-20(2)12-17(24)4-3-5-22(13-17)15(23)14-10-18-16(19-11-14)21-6-8-25-9-7-21/h10-11,24H,3-9,12-13H2,1-2H3
• InChIKey: RUEVNWGCEURQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5631518
• LogD (pH = 7.4): -1.9661179
• Log P: -0.36606693
• 摩尔折射率: 96.4554 cm^3
• 极化性: 36.045033 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.04
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4