3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 479500
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2cc3c(cc2)cccc3)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H32N2O2/c27-24(25-17-23-6-3-15-28-23)10-8-19-11-13-26(14-12-19)18-20-7-9-21-4-1-2-5-22(21)16-20/h1-2,4-5,7,9,16,19,23H,3,6,8,10-15,17-18H2,(H,25,27)
• InChIKey: YPLCMEVSCVZVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.809426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06814836
• LogD (pH = 7.4): 1.3755786
• Log P: 3.4457226
• 摩尔折射率: 113.5825 cm^3
• 极化性: 45.627426 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: 3.94
• LOG S: -4.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7