(2R,6S)-4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 542712
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-15-13-25(14-16(2)27-15)18-8-10-24(11-9-18)21(26)19-12-22-23-20(19)17-6-4-3-5-7-17/h12,15-18H,3-11,13-14H2,1-2H3,(H,22,23)/t15-,16+
• InChIKey: AFRLRWZIGJTZLF-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 11.201496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.045982447
• LogD (pH = 7.4): 1.8033984
• Log P: 2.4617503
• 摩尔折射率: 107.7741 cm^3
• 极化性: 41.23775 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3