3-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 342970
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: c12c(c3c(C1)cccc3)ccc(c2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C27H34N2O2/c30-27(28-18-24-5-3-15-31-24)10-8-20-11-13-29(14-12-20)19-21-7-9-26-23(16-21)17-22-4-1-2-6-25(22)26/h1-2,4,6-7,9,16,20,24H,3,5,8,10-15,17-19H2,(H,28,30)
• InChIKey: DLKMOOABSFJKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(9H-fluoren-2-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.825225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86493665
• LogD (pH = 7.4): 2.2258644
• Log P: 4.222019
• 摩尔折射率: 125.9477 cm^3
• 极化性: 50.108246 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7