N-(1-methyl-1H-pyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]acetamide

• ChemBase编号: 673779
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cn(nc1)C)NC(=O)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)Nc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-23-11-9-19(10-12-23)25(13-8-17-6-4-3-5-7-17)16-20(26)22-18-14-21-24(2)15-18/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,22,26)
• InChIKey: LNFJLQQIKZOUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]acetamide
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: N~2~-(1-methyl-4-piperidinyl)-N~1~-(1-methyl-1H-pyrazol-4-yl)-N~2~-(2-phenylethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.439719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5750086
• LogD (pH = 7.4): -0.23391426
• Log P: 1.5702552
• 摩尔折射率: 118.0721 cm^3
• 极化性: 40.355312 Å^3
• 极化表面积: 53.4 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: 1.53
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7