[(3S,5R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 388891
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-22(2)10-14-8-15(13-24)12-23(11-14)19(25)17-9-20-21-18(17)16-6-4-3-5-7-16/h9,14-16,24H,3-8,10-13H2,1-2H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: WSDSXYVRCILCHM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 11.207051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0651062
• LogD (pH = 7.4): -0.77682
• Log P: 1.1710001
• 摩尔折射率: 100.8827 cm^3
• 极化性: 38.212364 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.83
• LOG S: -2.45
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5