1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one

• ChemBase编号: 539559
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)(c2ccccc2)OC)CCN1
• Canonical SMILES: COC1(CCN(CC1)C(=O)CN1CCNC1=O)c1ccccc1
• InChI: InChI=1S/C17H23N3O3/c1-23-17(14-5-3-2-4-6-14)7-10-19(11-8-17)15(21)13-20-12-9-18-16(20)22/h2-6H,7-13H2,1H3,(H,18,22)
• InChIKey: PPFCBRYXBPZUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one
• 别名: 1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.621261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13650987
• LogD (pH = 7.4): -0.13651009
• Log P: -0.13650985
• 摩尔折射率: 86.5416 cm^3
• 极化性: 33.388542 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4