[(3S,5R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 524954
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C21H36N4O3/c1-24(8-9-28-2)12-16-10-17(15-26)14-25(13-16)21(27)19-11-22-23-20(19)18-6-4-3-5-7-18/h11,16-18,26H,3-10,12-15H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: LCEMPNQCMPMXNU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.202629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0183232
• LogD (pH = 7.4): -0.5308307
• Log P: 1.2721337
• 摩尔折射率: 111.9262 cm^3
• 极化性: 42.59629 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.15
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8