5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 748160
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)n(cc(c1)C#N)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(cn1C)C#N
• InChI: InChI=1S/C20H31N5O2/c1-22-7-9-24(10-8-22)18-5-6-25(15-17(18)4-3-11-26)20(27)19-12-16(13-21)14-23(19)2/h12,14,17-18,26H,3-11,15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: GDVWUXYWTGYHAD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0012095
• LogD (pH = 7.4): -1.3694544
• Log P: 0.15660371
• 摩尔折射率: 107.2327 cm^3
• 极化性: 40.629406 Å^3
• 极化表面积: 75.74 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: 1
• Log P: -2.11
• LOG S: -1.7
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 5