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

• ChemBase编号: 722416
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(nc(c1)C)C)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H33N5O2/c1-15-13-18(22(3)20-15)19(26)24-7-6-17(16(14-24)5-4-12-25)23-10-8-21(2)9-11-23/h13,16-17,25H,4-12,14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: BTRMWYSBTMLFFY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1,3-dimethyl-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: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5902643
• LogD (pH = 7.4): -1.9499857
• Log P: -0.44382244
• 摩尔折射率: 115.3505 cm^3
• 极化性: 39.663456 Å^3
• 极化表面积: 64.84 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: -2.14
• LOG S: -1.33
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5