N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 631700
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H30FN3O/c25-22-9-7-21(8-10-22)24(29)28(18-20-4-3-13-26-16-20)17-19-11-14-27(15-12-19)23-5-1-2-6-23/h3-4,7-10,13,16,19,23H,1-2,5-6,11-12,14-15,17-18H2
• InChIKey: HMGJSEFIPQOHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-4-fluoro-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23602289
• LogD (pH = 7.4): 1.2612613
• Log P: 3.7628496
• 摩尔折射率: 114.2842 cm^3
• 极化性: 43.66783 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6