4-{2-methyl-6-[1-(morpholine-2-carbonyl)piperidin-4-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 415564
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C2OCCNC2)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C1CNCCO1
• InChI: InChI=1S/C19H29N5O3/c1-14-21-16(12-18(22-14)23-7-10-26-11-8-23)15-2-5-24(6-3-15)19(25)17-13-20-4-9-27-17/h12,15,17,20H,2-11,13H2,1H3
• InChIKey: ZPZOQAPMJRBKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(morpholine-2-carbonyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(morpholine-2-carbonyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• 别名: 2-({4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.992151
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2032437
• LogD (pH = 7.4): -0.11168962
• Log P: 0.3934286
• 摩尔折射率: 102.7064 cm^3
• 极化性: 39.191795 Å^3
• 极化表面积: 79.82 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: -1.14
• LOG S: -2.27
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3