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

• ChemBase编号: 855611
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)CCC(C(=O)N2CC=C(CC2)c2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O3/c27-22-7-6-21(18-26(22)13-12-24-14-16-29-17-15-24)23(28)25-10-8-20(9-11-25)19-4-2-1-3-5-19/h1-5,8,21H,6-7,9-18H2
• InChIKey: WAAIOAVKTGLLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
• 别名: 1-[2-(4-morpholinyl)ethyl]-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): 0.18823592
• LogD (pH = 7.4): 1.0334437
• Log P: 1.0680915
• 摩尔折射率: 114.0323 cm^3
• 极化性: 43.9155 Å^3
• 极化表面积: 53.09 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: 1.84
• LOG S: -0.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5