N-[(4-methoxyphenyl)methyl]-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase编号: 691647
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-23-15-18(14-22-23)17-7-10-24(11-8-17)12-9-20(25)21-13-16-3-5-19(26-2)6-4-16/h3-7,14-15H,8-13H2,1-2H3,(H,21,25)
• InChIKey: REBHDKIQQFJQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• 别名: N-(4-methoxybenzyl)-3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.31617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3069566
• LogD (pH = 7.4): 0.45902866
• Log P: 1.4768114
• 摩尔折射率: 114.9518 cm^3
• 极化性: 39.417194 Å^3
• 极化表面积: 59.39 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: 2.0
• LOG S: -3.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7