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

• ChemBase编号: 459990
• 分子式: C25H27F2N3O
• 平均质量: 423.4981864
• 单一同位素质量: 423.21221894
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H27F2N3O/c26-23-8-6-19(13-24(23)27)14-29-25(31)9-7-18-3-2-12-30(16-18)17-21-5-1-4-20-15-28-11-10-22(20)21/h1,4-6,8,10-11,13,15,18H,2-3,7,9,12,14,16-17H2,(H,29,31)
• InChIKey: PJMXLIAIKSWHCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5304631
• LogD (pH = 7.4): 1.9803565
• Log P: 3.897292
• 摩尔折射率: 118.1393 cm^3
• 极化性: 46.2399 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: 3.84
• LOG S: -5.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7