1-(morpholin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide

• ChemBase编号: 437016
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H31N5O2/c26-18(20(7-2-1-3-8-20)25-12-14-27-15-13-25)23-17-6-4-11-24(16-17)19-21-9-5-10-22-19/h5,9-10,17H,1-4,6-8,11-16H2,(H,23,26)
• InChIKey: BVQMVVOFYJKGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(morpholin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide
• 别名: 1-(4-morpholinyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.053932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7785938
• LogD (pH = 7.4): 1.9419163
• Log P: 2.0244083
• 摩尔折射率: 105.2592 cm^3
• 极化性: 40.395172 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.1
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4