N,3,5-trimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 738267
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C)C
• InChI: InChI=1S/C21H28N2O2/c1-16-14-17(2)25-20(16)21(24)22(3)19-10-7-12-23(15-19)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
• InChIKey: SKYWRNSLUJCSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]furan-2-carboxamide
• 别名: N,3,5-trimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.84888405
• LogD (pH = 7.4): 2.6219003
• Log P: 3.541811
• 摩尔折射率: 102.1095 cm^3
• 极化性: 38.60937 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.11
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5