N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide

• ChemBase编号: 531992
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(c2ncccn2)CC(NC(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H22N4O/c21-15(13-6-2-1-3-7-13)19-14-8-4-11-20(12-14)16-17-9-5-10-18-16/h5-6,9-10,14H,1-4,7-8,11-12H2,(H,19,21)
• InChIKey: BHFTYIMZFAAHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• 别名: N-[1-(2-pyrimidinyl)-3-piperidinyl]-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.296687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2857099
• LogD (pH = 7.4): 2.2878551
• Log P: 2.2878826
• 摩尔折射率: 83.7798 cm^3
• 极化性: 31.287458 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3