1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 416551
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H35N5O2/c1-23-9-11-24(12-10-23)19-7-8-25(16-18(19)5-3-13-26)20(27)6-2-4-17-14-21-22-15-17/h14-15,18-19,26H,2-13,16H2,1H3,(H,21,22)/t18-,19+/m1/s1
• InChIKey: XCFQXFIHVZPJMM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.316725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9006474
• LogD (pH = 7.4): -1.2636564
• Log P: 0.25043294
• 摩尔折射率: 108.9189 cm^3
• 极化性: 41.867744 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.97
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 8