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

• ChemBase编号: 570693
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: c1(c2c(CN3CCC(CCC(=O)NCC4N(CCC4)CC)CC3)cccc2)occc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H37N3O2/c1-2-29-15-5-8-23(29)19-27-26(30)12-11-21-13-16-28(17-14-21)20-22-7-3-4-9-24(22)25-10-6-18-31-25/h3-4,6-7,9-10,18,21,23H,2,5,8,11-17,19-20H2,1H3,(H,27,30)
• InChIKey: ALBRAEJUCWPUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.136604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8506362
• LogD (pH = 7.4): 0.24178399
• Log P: 3.5861459
• 摩尔折射率: 126.3836 cm^3
• 极化性: 50.451656 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.73
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8