N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 735724
• 分子式: C29H34N2O2
• 平均质量: 442.59246
• 单一同位素质量: 442.26202834
• SMILES: c1(C(=O)N(C(C2CCN(C3Cc4c(C3)cccc4)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O2/c1-21-27(14-17-33-21)29(32)30(2)28(18-22-8-4-3-5-9-22)23-12-15-31(16-13-23)26-19-24-10-6-7-11-25(24)20-26/h3-11,14,17,23,26,28H,12-13,15-16,18-20H2,1-2H3
• InChIKey: BVSHXZGMXVCGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9050934
• LogD (pH = 7.4): 3.2082887
• Log P: 5.2841434
• 摩尔折射率: 134.2472 cm^3
• 极化性: 51.171776 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.17
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6