5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 371884
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)(c2ccccc2)O)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-31-22-9-5-6-19(16-22)17-27-18-20(10-11-23(27)28)24(29)26-14-12-25(30,13-15-26)21-7-3-2-4-8-21/h2-9,16,20,30H,10-15,17-18H2,1H3
• InChIKey: OGVWPONAVGXVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.997465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6407995
• LogD (pH = 7.4): 1.6408001
• Log P: 1.6408002
• 摩尔折射率: 118.7594 cm^3
• 极化性: 46.11073 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.46
• LOG S: -3.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4