[(3S,5R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 739547
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2Cl)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C19H25ClN4O2/c1-22(2)10-14-8-15(13-25)12-23(11-14)19(26)17-9-16(4-5-18(17)20)24-7-3-6-21-24/h3-7,9,14-15,25H,8,10-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LEBXXSOCBPGDAQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9242519
• LogD (pH = 7.4): -0.6359691
• Log P: 1.459916
• 摩尔折射率: 104.5681 cm^3
• 极化性: 40.109035 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.92
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5