1-[(3-methoxyphenyl)methyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one

• ChemBase编号: 386240
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: N1(C(=O)CCC(C(=O)N2CC=C(CC2)c2ccccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-30-23-9-5-6-19(16-23)17-27-18-22(10-11-24(27)28)25(29)26-14-12-21(13-15-26)20-7-3-2-4-8-20/h2-9,12,16,22H,10-11,13-15,17-18H2,1H3
• InChIKey: NDXKVBCSIRNWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8347487
• LogD (pH = 7.4): 2.8347492
• Log P: 2.8347492
• 摩尔折射率: 118.0145 cm^3
• 极化性: 45.327946 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4