N-(cyclohex-1-en-1-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 543877
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(N2CCC(NCC3=CCCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCC1=CCCCC1
• InChI: InChI=1S/C18H28N4/c1-14-12-15(2)21-18(20-14)22-10-8-17(9-11-22)19-13-16-6-4-3-5-7-16/h6,12,17,19H,3-5,7-11,13H2,1-2H3
• InChIKey: QWCCIPDJTLBGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8007173
• LogD (pH = 7.4): 0.09597606
• Log P: 2.5297215
• 摩尔折射率: 92.9543 cm^3
• 极化性: 35.14179 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.06
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4