5-(methoxymethyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 494391
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-23-13-10-19(11-14-23)16-24(15-12-18-6-4-3-5-7-18)22(25)21-9-8-20(27-21)17-26-2/h3-9,19H,10-17H2,1-2H3
• InChIKey: OAHDRLQRNIGAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.549021
• LogD (pH = 7.4): 1.0655266
• Log P: 2.627804
• 摩尔折射率: 108.402 cm^3
• 极化性: 41.36674 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.34
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7