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

• ChemBase编号: 736830
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(cc(c1)CCC(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1)C
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H32N4O/c1-17-10-12-26(13-11-17)21(20-7-5-4-6-18(20)2)15-23-22(27)9-8-19-14-24-25(3)16-19/h4-7,14,16-17,21H,8-13,15H2,1-3H3,(H,23,27)
• InChIKey: QDKDFZCWEXTRGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.881464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22161575
• LogD (pH = 7.4): 1.8696755
• Log P: 3.3538475
• 摩尔折射率: 121.6226 cm^3
• 极化性: 42.52224 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