4-[6-(1-cycloheptanecarbonylpiperidin-3-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 376287
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)C2CCCCCC2)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)N1CCOCC1)C1CCCCCC1
• InChI: InChI=1S/C21H32N4O2/c26-21(17-6-3-1-2-4-7-17)25-9-5-8-18(15-25)19-14-20(23-16-22-19)24-10-12-27-13-11-24/h14,16-18H,1-13,15H2
• InChIKey: XIZTVEHRELOLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(1-cycloheptanecarbonylpiperidin-3-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[6-(1-cycloheptanecarbonylpiperidin-3-yl)pyrimidin-4-yl]morpholine
• 别名: 4-{6-[1-(cycloheptylcarbonyl)-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): 3.0440283
• LogD (pH = 7.4): 3.0919576
• Log P: 3.092605
• 摩尔折射率: 106.7771 cm^3
• 极化性: 40.698433 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: 2.3
• LOG S: -3.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3