3-[(3R,4S)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 619151
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(14-22-26)16-24-9-7-20(18(15-24)5-6-21(27)28)25-12-10-23(3)11-13-25/h14,18,20H,4-13,15-16H2,1-3H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: QLWJMLBLYRKFBY-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7813823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5382984
• LogD (pH = 7.4): -1.8385246
• Log P: -1.5623797
• 摩尔折射率: 124.7114 cm^3
• 极化性: 43.755062 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: 0.68
• LOG S: -4.71
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8