1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 623677
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN2CCCC2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-23-17-6-8-18(9-7-17)24-15-16-5-4-12-21(13-16)19(22)14-20-10-2-3-11-20/h6-9,16H,2-5,10-15H2,1H3
• InChIKey: MRFPHKQUPPIVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[(4-methoxyphenoxy)methyl]-1-(1-pyrrolidinylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7183443
• LogD (pH = 7.4): 1.0410142
• Log P: 1.7110572
• 摩尔折射率: 94.3959 cm^3
• 极化性: 36.897533 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.91
• LOG S: -4.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6