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

• ChemBase编号: 687987
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(cn(nc1)CC=C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: C=CCn1ncc(c1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-7-25-15-17(13-21-25)14-23-8-6-19(18(16-23)4-5-20(26)27)24-11-9-22(2)10-12-24/h3,13,15,18-19H,1,4-12,14,16H2,2H3,(H,26,27)/t18-,19+/m1/s1
• InChIKey: NITODEGSTCXIDG-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8481518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7679148
• LogD (pH = 7.4): -2.1102548
• Log P: -1.8786125
• 摩尔折射率: 119.4518 cm^3
• 极化性: 41.830135 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: -0.02
• LOG S: -3.99
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8