1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 707177
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-19-25(15-13-20-6-2-1-3-7-20)14-5-16-26(18-25)24(30)21-9-11-22(12-10-21)27-17-4-8-23(27)29/h1-3,6-7,9-12,28H,4-5,8,13-19H2
• InChIKey: YAVRKJAAPSAXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9355273
• LogD (pH = 7.4): 2.9355276
• Log P: 2.9355276
• 摩尔折射率: 117.8874 cm^3
• 极化性: 45.1324 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6