3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 700611
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: n1c2c(F)cccc2ccc1CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C23H30FN3O2/c24-21-5-1-3-18-7-8-19(26-23(18)21)16-27-12-10-17(11-13-27)6-9-22(28)25-15-20-4-2-14-29-20/h1,3,5,7-8,17,20H,2,4,6,9-16H2,(H,25,28)
• InChIKey: SFSCFAZAKKIZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(8-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.663345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62734884
• LogD (pH = 7.4): 2.3411252
• Log P: 2.8380744
• 摩尔折射率: 110.7478 cm^3
• 极化性: 44.343967 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7