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

• ChemBase编号: 820325
• 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)Nc2c(cc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-12-18(26-3)4-5-19(15)22-20(25)8-11-24-9-6-16(7-10-24)17-13-21-23(2)14-17/h4-6,12-14H,7-11H2,1-3H3,(H,22,25)
• InChIKey: USPYICMMKJBIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41930658
• LogD (pH = 7.4): 1.353306
• Log P: 2.283328
• 摩尔折射率: 116.9388 cm^3
• 极化性: 39.331432 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6