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

• ChemBase编号: 456642
• 分子式: C24H29F2N3O
• 平均质量: 413.5033664
• 单一同位素质量: 413.227869
• SMILES: N(C(=O)c1cc(c(cc1)F)F)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H29F2N3O/c25-22-8-7-20(14-23(22)26)24(30)29(17-19-4-3-11-27-15-19)16-18-9-12-28(13-10-18)21-5-1-2-6-21/h3-4,7-8,11,14-15,18,21H,1-2,5-6,9-10,12-13,16-17H2
• InChIKey: FRYJXSXTLWKIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3,4-difluoro-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): 0.37872484
• LogD (pH = 7.4): 1.4039633
• Log P: 3.9055514
• 摩尔折射率: 114.5006 cm^3
• 极化性: 43.34003 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: 3.5
• LOG S: -4.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6