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

• ChemBase编号: 734961
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)(c2ccccc2)O)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-32-23-10-7-20(8-11-23)13-16-28-19-21(9-12-24(28)29)25(30)27-17-14-26(31,15-18-27)22-5-3-2-4-6-22/h2-8,10-11,21,31H,9,12-19H2,1H3
• InChIKey: TUQRYJWSNCZJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• 别名: 5-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-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): 1.9294608
• LogD (pH = 7.4): 1.9294612
• Log P: 1.9294614
• 摩尔折射率: 123.5144 cm^3
• 极化性: 47.953384 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.09
• LOG S: -4.35
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5