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

• ChemBase编号: 376463
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cn(cc1)C(C)(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H38N4O2/c1-22(2,3)26-10-7-19(17-26)21(28)25-9-8-20(18(16-25)6-5-15-27)24-13-11-23(4)12-14-24/h7,10,17-18,20,27H,5-6,8-9,11-16H2,1-4H3/t18-,20+/m1/s1
• InChIKey: MNZYDDDRMWMNIQ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-tert-butyl-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): -1.7040094
• LogD (pH = 7.4): -0.05832884
• Log P: 1.434466
• 摩尔折射率: 115.4392 cm^3
• 极化性: 44.311882 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: -0.13
• LOG S: -3.25
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6