1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 667916
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C19H33N5O2/c1-16-12-20-24(13-16)15-19(26)23-6-5-18(17(14-23)4-3-11-25)22-9-7-21(2)8-10-22/h12-13,17-18,25H,3-11,14-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: IPEOKGZOOLDRQT-MSOLQXFVSA-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]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propan-1-ol

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): -3.3124106
• LogD (pH = 7.4): -1.6754601
• Log P: -0.16137193
• 摩尔折射率: 114.7511 cm^3
• 极化性: 39.952023 Å^3
• 极化表面积: 64.84 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: 1
• Log P: -0.51
• LOG S: -2.73
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6