N-(2-methoxyethyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 709224
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)CCC(=O)NCCOC
• InChI: InChI=1S/C19H34N4O2/c1-4-10-23-16(2)18(14-21-23)15-22-11-7-17(8-12-22)5-6-19(24)20-9-13-25-3/h14,17H,4-13,15H2,1-3H3,(H,20,24)
• InChIKey: GSLYKIZYRQRMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2-methoxyethyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.731601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5356681
• LogD (pH = 7.4): 0.16640593
• Log P: 1.4974331
• 摩尔折射率: 113.2468 cm^3
• 极化性: 39.137474 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7