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

• ChemBase编号: 528745
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(nccc1)c1ccc(CN2CCC(CCC(=O)NCCN(C)C)CC2)cc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H33N5O/c1-25(2)17-13-23-22(28)9-6-19-10-15-26(16-11-19)18-20-4-7-21(8-5-20)27-14-3-12-24-27/h3-5,7-8,12,14,19H,6,9-11,13,15-18H2,1-2H3,(H,23,28)
• InChIKey: XWKRMLFYVJDHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.117407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0894623
• LogD (pH = 7.4): -0.94891214
• Log P: 2.14212
• 摩尔折射率: 115.2584 cm^3
• 极化性: 44.89406 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.62
• LOG S: -2.96
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8