3-[(3R,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 778290
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-8-26-16-19(17(2)22-26)15-24-9-7-20(18(14-24)5-6-21(27)28)25-12-10-23(3)11-13-25/h4,16,18,20H,1,5-15H2,2-3H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: DUOAOLUGWFJWRS-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7765408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7547657
• LogD (pH = 7.4): -2.0549872
• Log P: -1.7789634
• 摩尔折射率: 124.0433 cm^3
• 极化性: 43.59112 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -4.49
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8