3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 836044
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2[nH]ccc2)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)c1[nH]ccc1
• InChI: InChI=1S/C18H28N4O3/c1-20-9-11-21(12-10-20)16-6-8-22(13-14(16)4-5-17(23)24)18(25)15-3-2-7-19-15/h2-3,7,14,16,19H,4-6,8-13H2,1H3,(H,23,24)/t14-,16+/m1/s1
• InChIKey: ZTQAMDXATDYTTJ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9252603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5445402
• LogD (pH = 7.4): -2.546758
• Log P: -2.5382593
• 摩尔折射率: 96.3511 cm^3
• 极化性: 36.942936 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.39
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5