N-[(4-fluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 735407
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H28FN3O/c26-23-7-4-20(5-8-23)16-28-25(30)9-6-19-11-14-29(15-12-19)18-22-3-1-2-21-17-27-13-10-24(21)22/h1-5,7-8,10,13,17,19H,6,9,11-12,14-16,18H2,(H,28,30)
• InChIKey: LLROPJLRVPWEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(5-isoquinolinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.080646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25385773
• LogD (pH = 7.4): 1.5615053
• Log P: 3.6766362
• 摩尔折射率: 117.9999 cm^3
• 极化性: 46.61476 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: 3.76
• LOG S: -4.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7