N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 580242
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc4c(OCO4)cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-19-23(12-15-33-19)28(32)29(2)24(16-20-6-4-3-5-7-20)21-10-13-30(14-11-21)27(31)22-8-9-25-26(17-22)35-18-34-25/h3-9,12,15,17,21,24H,10-11,13-14,16,18H2,1-2H3
• InChIKey: FUHJYRHSKXNAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8756554
• LogD (pH = 7.4): 3.8756557
• Log P: 3.8756557
• 摩尔折射率: 132.6084 cm^3
• 极化性: 50.296066 Å^3
• 极化表面积: 72.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.26
• 极化表面积: 72.22 Å^2