N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,5-trimethylfuran-3-carboxamide

• ChemBase编号: 864423
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C22H28N2O2/c1-15-11-21(16(2)26-15)22(25)23(3)19-9-6-10-24(14-19)20-12-17-7-4-5-8-18(17)13-20/h4-5,7-8,11,19-20H,6,9-10,12-14H2,1-3H3
• InChIKey: GENBASIXHACESF-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]-N,2,5-trimethylfuran-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,5-trimethylfuran-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,2,5-trimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.42924902
• LogD (pH = 7.4): 2.1525078
• Log P: 3.4076054
• 摩尔折射率: 105.3203 cm^3
• 极化性: 39.640373 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.38
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3