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

• ChemBase编号: 777134
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)n(ccc1)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C21H36N4O2/c1-17(2)25-9-4-7-20(25)21(27)24-10-8-19(18(16-24)6-5-15-26)23-13-11-22(3)12-14-23/h4,7,9,17-19,26H,5-6,8,10-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: QKUHXAAYUVTRNO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0903077
• LogD (pH = 7.4): -0.46342823
• Log P: 1.0738904
• 摩尔折射率: 110.6785 cm^3
• 极化性: 42.471123 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.53
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6