(2R,6S)-4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 623798
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: N1(C2CCN(Cc3n[nH]c(c3)C(C)(C)C)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H34N4O/c1-14-11-23(12-15(2)24-14)17-6-8-22(9-7-17)13-16-10-18(21-20-16)19(3,4)5/h10,14-15,17H,6-9,11-13H2,1-5H3,(H,20,21)/t14-,15+
• InChIKey: WAPFOLFTKWGKAL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 13.915065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85048246
• LogD (pH = 7.4): 1.1353577
• Log P: 2.4068115
• 摩尔折射率: 99.6725 cm^3
• 极化性: 38.809242 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.74
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4