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

• ChemBase编号: 386411
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)[nH]nc(c1C)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C20H35N5O2/c1-4-17-15(2)19(22-21-17)20(27)25-8-7-18(16(14-25)6-5-13-26)24-11-9-23(3)10-12-24/h16,18,26H,4-14H2,1-3H3,(H,21,22)/t16-,18+/m1/s1
• InChIKey: POVJLPGUKPBMAY-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 11.711389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5147777
• LogD (pH = 7.4): -0.8854563
• Log P: 0.64645875
• 摩尔折射率: 109.8026 cm^3
• 极化性: 41.505566 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.41
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6