1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 611932
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(cc(C2CN(C(=O)CCn3ncnc3)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)N1CCOCC1)CCn1cncn1
• InChI: InChI=1S/C18H25N7O2/c26-18(3-5-25-14-19-12-22-25)24-4-1-2-15(11-24)16-10-17(21-13-20-16)23-6-8-27-9-7-23/h10,12-15H,1-9,11H2
• InChIKey: YVMGOSHKORCLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(6-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.13864458
• LogD (pH = 7.4): 0.1868117
• Log P: 0.18746218
• 摩尔折射率: 113.2497 cm^3
• 极化性: 37.795074 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.29
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5