3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide

• ChemBase编号: 603211
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nccc1CCC(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1)C
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)CCc1ccnn1C
• InChI: InChI=1S/C22H32N4O/c1-17-11-14-26(15-12-17)21(20-7-5-4-6-18(20)2)16-23-22(27)9-8-19-10-13-24-25(19)3/h4-7,10,13,17,21H,8-9,11-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: JTXAIZMUJUNYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.883602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.014306568
• LogD (pH = 7.4): 1.633769
• Log P: 3.1179414
• 摩尔折射率: 121.6541 cm^3
• 极化性: 42.522648 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7