4-[3-({1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}oxy)benzoyl]morpholine

• ChemBase编号: 582710
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H30N2O4/c29-25(28-13-15-31-16-14-28)20-7-4-8-22(17-20)32-21-9-11-27(12-10-21)26(30)24-18-23(24)19-5-2-1-3-6-19/h1-8,17,21,23-24H,9-16,18H2/t23-,24+/m0/s1
• InChIKey: DINZVTBPWGAKFB-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-[3-({1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}oxy)benzoyl]morpholine
• 别名: 4-{3-[(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinyl)oxy]benzoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.349386
• LogD (pH = 7.4): 2.3493862
• Log P: 2.3493862
• 摩尔折射率: 122.2326 cm^3
• 极化性: 47.087048 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5