3-[(3R,4S)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 713200
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C22H38N4O2/c1-5-26-17(2)15-20(18(26)3)22(28)25-9-8-21(19(16-25)7-6-14-27)24-12-10-23(4)11-13-24/h15,19,21,27H,5-14,16H2,1-4H3/t19-,21+/m1/s1
• InChIKey: BJBDTEGGTZITLO-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-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): -2.007534
• LogD (pH = 7.4): -0.3656868
• Log P: 1.136437
• 摩尔折射率: 116.6816 cm^3
• 极化性: 44.156677 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: 0.09
• LOG S: -3.43
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6