N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 641858
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(CCC(CC(=O)NCCc2nc(cc(n2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)22-9-6-16(7-10-22)12-18(23)19-8-5-17-20-14(3)11-15(4)21-17/h11,13,16H,5-10,12H2,1-4H3,(H,19,23)
• InChIKey: NFOOBKJHLBWLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.747138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9350032
• LogD (pH = 7.4): -0.43694898
• Log P: 1.4907848
• 摩尔折射率: 93.5014 cm^3
• 极化性: 36.16922 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6