3-{1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 582346
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: c1(C(C(=O)N2CCC(CC2)CCC(=O)NCCN(C)C)N)c([nH]nc1C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C19H34N6O2/c1-13-17(14(2)23-22-13)18(20)19(27)25-10-7-15(8-11-25)5-6-16(26)21-9-12-24(3)4/h15,18H,5-12,20H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: WGZBOSCWOYVYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-{1-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.873872
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.53624
• LogD (pH = 7.4): -2.2229683
• Log P: -0.7938624
• 摩尔折射率: 107.7015 cm^3
• 极化性: 41.189934 Å^3
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.26
• LOG S: -3.05
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 8