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

• ChemBase编号: 513244
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H30N4O/c1-4-9-22-10-6-16(7-11-22)13-18(23)19-8-5-17-20-14(2)12-15(3)21-17/h12,16H,4-11,13H2,1-3H3,(H,19,23)
• InChIKey: CDLHRUILARVIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(1-propyl-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): -1.8594798
• LogD (pH = 7.4): -0.37222734
• Log P: 1.5734993
• 摩尔折射率: 93.6066 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7