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

• ChemBase编号: 860052
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(ncc(C(=O)N2CCC(N3CC(O)CCC3)CC2)cn1)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c25-17-2-1-5-24(14-17)16-3-6-22(7-4-16)18(26)15-12-20-19(21-13-15)23-8-10-27-11-9-23/h12-13,16-17,25H,1-11,14H2
• InChIKey: NOTDKBSWXZHZKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5404918
• LogD (pH = 7.4): -2.0095692
• Log P: -0.28167403
• 摩尔折射率: 103.9978 cm^3
• 极化性: 38.994038 Å^3
• 极化表面积: 82.03 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: -0.57
• LOG S: -2.76
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3