2-(3-methylphenoxy)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 340653
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)COc2cc(ccc2)C)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)COc1cccc(c1)C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)14-23-10-7-19(8-11-23)20-9-12-24(15-20)22(25)16-26-21-6-4-5-18(3)13-21/h4-6,13,17,19-20H,7-12,14-16H2,1-3H3
• InChIKey: OWYUZLCGQVGUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenoxy)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylphenoxy)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 1-isobutyl-4-{1-[(3-methylphenoxy)acetyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• Acid pKa: 16.583942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028015852
• LogD (pH = 7.4): 0.83309525
• Log P: 3.4371536
• 摩尔折射率: 106.6939 cm^3
• 极化性: 41.677788 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.14
• LOG S: -3.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5