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

• ChemBase编号: 549626
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)cocc1
• Canonical SMILES: COCCN(C(=O)c1ccoc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O3/c1-27-12-10-25(23(26)21-8-11-28-17-21)16-18-5-4-9-24(15-18)22-13-19-6-2-3-7-20(19)14-22/h2-3,6-8,11,17-18,22H,4-5,9-10,12-16H2,1H3
• InChIKey: OZMJUNDODDFMRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35503155
• LogD (pH = 7.4): 0.9956443
• Log P: 3.0062618
• 摩尔折射率: 111.0044 cm^3
• 极化性: 42.32569 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.9
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6