N-[(4-fluorophenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 589888
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(c2ncccc2ccc1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H28FN3O/c26-23-9-6-20(7-10-23)17-28-24(30)11-8-19-12-15-29(16-13-19)18-22-4-1-3-21-5-2-14-27-25(21)22/h1-7,9-10,14,19H,8,11-13,15-18H2,(H,28,30)
• InChIKey: LSTBYHNQXYRDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(8-quinolinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.054022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69384515
• LogD (pH = 7.4): 2.0267699
• Log P: 4.0624866
• 摩尔折射率: 117.6279 cm^3
• 极化性: 46.6207 Å^3
• 极化表面积: 45.23 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: 3.97
• LOG S: -5.08
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7