3-[(3R,4S)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 762242
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H31N5O3/c1-3-24-14-16(12-20-24)19(27)23-7-6-17(15(13-23)4-5-18(25)26)22-10-8-21(2)9-11-22/h12,14-15,17H,3-11,13H2,1-2H3,(H,25,26)/t15-,17+/m1/s1
• InChIKey: GAUAXHIVPHVANR-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.709123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7570431
• LogD (pH = 7.4): -2.7653725
• Log P: -2.7533405
• 摩尔折射率: 115.3668 cm^3
• 极化性: 39.661396 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.23
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6