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

• ChemBase编号: 535457
• 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(CCc2c(OC)cccc2)CC1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-25(23(28)9-8-20-16-24-26(2)18-20)17-19-10-13-27(14-11-19)15-12-21-6-4-5-7-22(21)29-3/h4-7,16,18-19H,8-15,17H2,1-3H3
• InChIKey: PNUQGKOZAHZNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-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): -0.64518875
• LogD (pH = 7.4): 1.0159734
• Log P: 2.4667022
• 摩尔折射率: 128.5855 cm^3
• 极化性: 45.03633 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: 1.87
• LOG S: -3.72
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8