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

• ChemBase编号: 741989
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H36N4O2/c1-2-29-13-5-6-21(29)17-26-25(31)10-9-19-11-14-28(15-12-19)18-20-16-24(30)22-7-3-4-8-23(22)27-20/h3-4,7-8,16,19,21H,2,5-6,9-15,17-18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: ZWNDKAMJFBHEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.090478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4262245
• LogD (pH = 7.4): 0.9091094
• Log P: 2.4983582
• 摩尔折射率: 124.2365 cm^3
• 极化性: 49.837414 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 3.87
• LOG S: -3.1
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7