3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 562818
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N2O2/c25-22(23-16-21-6-3-13-26-21)8-7-17-9-11-24(12-10-17)20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,17,20-21H,3,6-16H2,(H,23,25)
• InChIKey: VARBIRVSTFQQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.924616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.613722
• LogD (pH = 7.4): 0.31015074
• Log P: 2.8445625
• 摩尔折射率: 104.8671 cm^3
• 极化性: 40.88056 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6