1-[3-(morpholin-4-yl)propyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one

• ChemBase编号: 680293
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H33N3O3/c28-23-8-7-22(19-27(23)12-4-11-25-15-17-30-18-16-25)24(29)26-13-9-21(10-14-26)20-5-2-1-3-6-20/h1-3,5-6,9,22H,4,7-8,10-19H2
• InChIKey: NUJOUIZSRQUBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
• 别名: 1-[3-(4-morpholinyl)propyl]-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2860807
• LogD (pH = 7.4): 1.0086118
• Log P: 1.1280513
• 摩尔折射率: 118.8977 cm^3
• 极化性: 45.756714 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.33
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6