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

• ChemBase编号: 682016
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-16-4-2-5-17(12-16)21(26)25-7-3-6-18(14-25)19-13-20(23-15-22-19)24-8-10-27-11-9-24/h2,4-5,12-13,15,18H,3,6-11,14H2,1H3
• InChIKey: CRBXKACTUOIBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(3-methylbenzoyl)-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): 2.8535557
• LogD (pH = 7.4): 2.9014826
• Log P: 2.9021301
• 摩尔折射率: 106.6856 cm^3
• 极化性: 39.67415 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: 0.85
• LOG S: -2.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3