N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 445745
• 分子式: C24H29F2N3O
• 平均质量: 413.5033664
• 单一同位素质量: 413.227869
• SMILES: C(=O)(c1c(F)cccc1F)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C24H29F2N3O/c25-21-8-3-9-22(26)23(21)24(30)29(17-19-5-4-12-27-15-19)16-18-10-13-28(14-11-18)20-6-1-2-7-20/h3-5,8-9,12,15,18,20H,1-2,6-7,10-11,13-14,16-17H2
• InChIKey: BXSRZXWFRDJKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2,6-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): 0.378725
• LogD (pH = 7.4): 1.4039633
• Log P: 3.9055514
• 摩尔折射率: 114.5006 cm^3
• 极化性: 43.34586 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: 3.58
• LOG S: -3.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6