N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 542553
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(ncc(CN2CCC(CNC(=O)C)CC2)cn1)C1CCCCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-15(24)20-11-16-7-9-23(10-8-16)14-17-12-21-19(22-13-17)18-5-3-2-4-6-18/h12-13,16,18H,2-11,14H2,1H3,(H,20,24)
• InChIKey: WNXKANZXWRCGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.407881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30973524
• LogD (pH = 7.4): 1.4348775
• Log P: 2.002556
• 摩尔折射率: 96.7352 cm^3
• 极化性: 37.357872 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5