(2R,6S)-2,6-dimethyl-4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 786150
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-16-13-26(14-17(2)29-16)19-8-10-25(11-9-19)22(27)21-12-18(23-24-21)15-28-20-6-4-3-5-7-20/h3-7,12,16-17,19H,8-11,13-15H2,1-2H3,(H,23,24)/t16-,17+
• InChIKey: QRHBAEGOOOAFHE-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.08705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30635965
• LogD (pH = 7.4): 1.4471219
• Log P: 2.0895312
• 摩尔折射率: 112.5617 cm^3
• 极化性: 43.112617 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.08
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5