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

• ChemBase编号: 453444
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)cocc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cocc1)C
• InChI: InChI=1S/C21H28N2O3/c1-22(21(24)19-10-14-26-16-19)15-18-8-12-23(13-9-18)11-7-17-3-5-20(25-2)6-4-17/h3-6,10,14,16,18H,7-9,11-13,15H2,1-2H3
• InChIKey: CDEPRMYAGZXRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47953585
• LogD (pH = 7.4): 1.08056
• Log P: 2.7543538
• 摩尔折射率: 103.5431 cm^3
• 极化性: 39.433235 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: 2.48
• LOG S: -2.56
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6