methyl 3-[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase编号: 482581
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C2CCN(Cc3cn(nc3)CCC(=O)OC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H32N4O3/c1-15-11-22(12-16(2)26-15)18-4-7-21(8-5-18)13-17-10-20-23(14-17)9-6-19(24)25-3/h10,14-16,18H,4-9,11-13H2,1-3H3/t15-,16+
• InChIKey: QYCZSQXNGDYFJG-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)pyrazol-1-yl]propanoate
• 别名: methyl 3-[4-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0007079
• LogD (pH = 7.4): -0.5932787
• Log P: 0.84484845
• 摩尔折射率: 112.4204 cm^3
• 极化性: 39.65908 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.62
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7