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

• ChemBase编号: 667350
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26FN3O/c22-20-4-1-18(2-5-20)15-24-21(26)6-3-17-9-13-25(14-10-17)16-19-7-11-23-12-8-19/h1-2,4-5,7-8,11-12,17H,3,6,9-10,13-16H2,(H,24,26)
• InChIKey: KAHDQRHGILDCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.914444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42525318
• LogD (pH = 7.4): 1.2384509
• Log P: 2.6871595
• 摩尔折射率: 101.5497 cm^3
• 极化性: 39.087543 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: 2.59
• LOG S: -3.72
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7