3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 683400
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(c2c(CN3CCC(CCC(=O)NCC4OCCC4)CC3)cccc2)occc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H32N2O3/c27-24(25-17-21-6-3-15-28-21)10-9-19-11-13-26(14-12-19)18-20-5-1-2-7-22(20)23-8-4-16-29-23/h1-2,4-5,7-8,16,19,21H,3,6,9-15,17-18H2,(H,25,27)
• InChIKey: YGWRZQPTXIAASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[2-(2-furyl)benzyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.905313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15944006
• LogD (pH = 7.4): 1.2730553
• Log P: 3.1637177
• 摩尔折射率: 114.6594 cm^3
• 极化性: 45.905815 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.03
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8