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

• ChemBase编号: 410905
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H35N5O/c1-16-18(13-20-22(16)3)15-23-7-6-19(17(14-23)5-4-12-25)24-10-8-21(2)9-11-24/h13,17,19,25H,4-12,14-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: PCGOPZPXYWYNNJ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -5.144502
• LogD (pH = 7.4): -2.0310862
• Log P: 0.34777194
• 摩尔折射率: 115.7021 cm^3
• 极化性: 40.181118 Å^3
• 极化表面积: 47.77 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: -0.63
• LOG S: -0.2
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6