1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase编号: 453429
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(C(=O)CCOc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C24H35N3O4/c28-23(10-17-31-22-4-2-1-3-5-22)26-13-8-21(9-14-26)25-11-6-20(7-12-25)24(29)27-15-18-30-19-16-27/h1-5,20-21H,6-19H2
• InChIKey: RZHBBJHGKLRTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• 别名: 4-(4-morpholinylcarbonyl)-1'-(3-phenoxypropanoyl)-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.07

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.58895
• LogD (pH = 7.4): -1.0888786
• Log P: 0.69280595
• 摩尔折射率: 119.4439 cm^3
• 极化性: 46.612663 Å^3
• 极化表面积: 62.32 Å^2