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

• ChemBase编号: 823911
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCc1cnn(c1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C23H34N4O2/c1-25-13-10-20(11-14-25)18-27(15-12-19-4-7-22(29-3)8-5-19)23(28)9-6-21-16-24-26(2)17-21/h4-5,7-8,16-17,20H,6,9-15,18H2,1-3H3
• InChIKey: OHQWGNVUKLZPRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71022624
• LogD (pH = 7.4): 0.9044236
• Log P: 2.4667022
• 摩尔折射率: 128.5855 cm^3
• 极化性: 45.111923 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8