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

• ChemBase编号: 723704
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CO)C1)CCc1ccc(cc1)OC
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O4/c1-27-19-5-2-16(3-6-19)8-13-23-14-18(4-7-20(23)25)21(26)22-11-9-17(15-24)10-12-22/h2-3,5-6,17-18,24H,4,7-15H2,1H3
• InChIKey: FIRGOSXPIZEXHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7418196
• LogD (pH = 7.4): 0.74182034
• Log P: 0.74182034
• 摩尔折射率: 103.8302 cm^3
• 极化性: 40.218536 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: 1.28
• LOG S: -3.02
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6