4-{6-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 649642
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2(CC2)C)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-18(4-5-18)17(23)22-6-2-3-14(12-22)15-11-16(20-13-19-15)21-7-9-24-10-8-21/h11,13-14H,2-10,12H2,1H3
• InChIKey: DVYFTUPNOLSGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(1-methylcyclopropyl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8217694
• LogD (pH = 7.4): 1.8696973
• Log P: 1.8703448
• 摩尔折射率: 92.8741 cm^3
• 极化性: 35.18457 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3