3-[(3R,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 647075
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H37N5O2/c1-5-9-27-18(3)20(17(2)23-27)16-25-10-8-21(19(15-25)6-7-22(28)29)26-13-11-24(4)12-14-26/h5,19,21H,1,6-16H2,2-4H3,(H,28,29)/t19-,21+/m1/s1
• InChIKey: LEULXCZQAPLEQT-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[3,5-dimethyl-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-{[3,5-dimethyl-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-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.98
• 极化表面积: 64.84 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7310781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.657369
• LogD (pH = 7.4): -1.928232
• Log P: -1.5415471
• 摩尔折射率: 129.193 cm^3
• 极化性: 45.35375 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8