2-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 754892
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(c1ncccc1O)N1CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-16-4-1-5-20-18(16)19(26)24-6-2-3-14(12-24)15-11-17(22-13-21-15)23-7-9-27-10-8-23/h1,4-5,11,13-14,25H,2-3,6-10,12H2
• InChIKey: SDUCJCVQSSANPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5240793
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8500302
• LogD (pH = 7.4): 1.665518
• Log P: 1.9033211
• 摩尔折射率: 101.0964 cm^3
• 极化性: 37.672726 Å^3
• 极化表面积: 91.68 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: 0.16
• LOG S: -3.34
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 3