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

• ChemBase编号: 423439
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CN2CCOCC2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-23-17-4-6-18(7-5-17)25-15-16-3-2-8-21(13-16)19(22)14-20-9-11-24-12-10-20/h4-7,16H,2-3,8-15H2,1H3
• InChIKey: RFSUQJMDBWREJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6987462
• LogD (pH = 7.4): 1.0789343
• Log P: 1.0867592
• 摩尔折射率: 95.9294 cm^3
• 极化性: 37.59963 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6