N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 841153
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)c(oc(c1)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cc(oc1C)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H39N3O2/c1-20-16-26(21(2)32-20)27(31)30(13-7-12-28(3)4)19-22-10-14-29(15-11-22)25-17-23-8-5-6-9-24(23)18-25/h5-6,8-9,16,22,25H,7,10-15,17-19H2,1-4H3
• InChIKey: UPMMNCBMMISXNJ-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]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2254882
• LogD (pH = 7.4): -0.5279562
• Log P: 3.4894075
• 摩尔折射率: 133.2436 cm^3
• 极化性: 50.38215 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: 4.07
• LOG S: -4.05
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7