N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 335685
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H36N2O3/c1-19-14-26(20(2)32-19)27(30)29(18-25-8-5-13-31-25)17-21-9-11-28(12-10-21)24-15-22-6-3-4-7-23(22)16-24/h3-4,6-7,14,21,24-25H,5,8-13,15-18H2,1-2H3
• InChIKey: OPKZZJXRVDLKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43821645
• LogD (pH = 7.4): 1.7043021
• Log P: 3.8293922
• 摩尔折射率: 128.6138 cm^3
• 极化性: 48.811676 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.9
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6