N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]furan-3-carboxamide

• ChemBase编号: 580660
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)cocc1
• Canonical SMILES: CN(CCCN(C(=O)c1cocc1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)11-5-12-28(25(29)23-10-15-30-19-23)18-20-8-13-27(14-9-20)24-16-21-6-3-4-7-22(21)17-24/h3-4,6-7,10,15,19-20,24H,5,8-9,11-14,16-18H2,1-2H3
• InChIKey: OORKSHWEFHLLGH-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}-N-[3-(dimethylamino)propyl]furan-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]furan-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.624611
• LogD (pH = 7.4): -0.92707884
• Log P: 3.0902848
• 摩尔折射率: 122.9442 cm^3
• 极化性: 46.84841 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.77
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7