5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one

• ChemBase编号: 402034
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCO)C1)CCc1ccc(cc1)OC
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H32N2O4/c1-28-20-5-2-17(3-6-20)10-14-24-16-19(4-7-21(24)26)22(27)23-12-8-18(9-13-23)11-15-25/h2-3,5-6,18-19,25H,4,7-16H2,1H3
• InChIKey: IFYLRRDOYHJANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• 别名: 5-{[4-(2-hydroxyethyl)-1-piperidinyl]carbonyl}-1-[2-(4-methoxyphenyl)ethyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1084346
• LogD (pH = 7.4): 1.1084353
• Log P: 1.1084353
• 摩尔折射率: 108.5082 cm^3
• 极化性: 42.05653 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6