3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 510405
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)CCn2nccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H31N5O3/c1-21-11-13-22(14-12-21)17-5-9-23(15-16(17)3-4-19(26)27)18(25)6-10-24-8-2-7-20-24/h2,7-8,16-17H,3-6,9-15H2,1H3,(H,26,27)/t16-,17+/m1/s1
• InChIKey: DOTZJHUITPJWCB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(pyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.024636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0605562
• LogD (pH = 7.4): -3.0611367
• Log P: -3.0526538
• 摩尔折射率: 114.146 cm^3
• 极化性: 39.945297 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.78
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7