N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 556181
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C22H30N2O3/c1-17-21(11-14-27-17)22(25)23(2)15-19-5-4-12-24(16-19)13-10-18-6-8-20(26-3)9-7-18/h6-9,11,14,19H,4-5,10,12-13,15-16H2,1-3H3
• InChIKey: PNQYLFXMLXJUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24243021
• LogD (pH = 7.4): 1.3132133
• Log P: 2.9954717
• 摩尔折射率: 108.594 cm^3
• 极化性: 41.19931 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.34
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6