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

• ChemBase编号: 473820
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc([nH]1)CC
• InChI: InChI=1S/C20H34N4O2/c1-3-17-6-7-18(21-17)20(26)24-9-8-19(16(15-24)5-4-14-25)23-12-10-22(2)11-13-23/h6-7,16,19,21,25H,3-5,8-15H2,1-2H3/t16-,19+/m1/s1
• InChIKey: IMTRITCOLPAGDX-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-ethyl-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: 13.864969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3719137
• LogD (pH = 7.4): -0.75025356
• Log P: 0.79891515
• 摩尔折射率: 106.2881 cm^3
• 极化性: 40.632786 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -1.2
• LOG S: -2.13
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 6