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

• ChemBase编号: 722996
• 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(C(C(=O)Nc2ccc(cc2)OC)CC)CC1
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)OC)N1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-19(20(25)22-17-5-7-18(26-3)8-6-17)24-11-9-15(10-12-24)16-13-21-23(2)14-16/h5-9,13-14,19H,4,10-12H2,1-3H3,(H,22,25)
• InChIKey: ICZIHDIJFOFQKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.831274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0598023
• LogD (pH = 7.4): 2.4615712
• Log P: 2.6241806
• 摩尔折射率: 116.2161 cm^3
• 极化性: 39.407887 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: 2.84
• LOG S: -4.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6