(2R,6S)-2,6-dimethyl-4-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 697849
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2n(nc1)cccc2)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)c1cnn2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-14-12-22(13-15(2)25-14)16-6-9-21(10-7-16)19(24)17-11-20-23-8-4-3-5-18(17)23/h3-5,8,11,14-16H,6-7,9-10,12-13H2,1-2H3/t14-,15+
• InChIKey: NLXWYMSAKDZKAL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• 别名: 3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96749485
• LogD (pH = 7.4): 0.78907245
• Log P: 1.4426311
• 摩尔折射率: 108.2129 cm^3
• 极化性: 37.807262 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2