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

• ChemBase编号: 395999
• 分子式: C23H32F2N2O2
• 平均质量: 406.5091864
• 单一同位素质量: 406.24318471
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(c1cccc(c1F)F)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32F2N2O2/c24-21-9-3-8-20(22(21)25)23(28)27(16-19-7-4-14-29-19)15-17-10-12-26(13-11-17)18-5-1-2-6-18/h3,8-9,17-19H,1-2,4-7,10-16H2
• InChIKey: ULASNRFLOCGOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,3-difluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,3-difluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2,3-difluoro-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3627768
• LogD (pH = 7.4): 1.316761
• Log P: 3.81734
• 摩尔折射率: 110.2996 cm^3
• 极化性: 42.007576 Å^3
• 极化表面积: 32.78 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: 3.69
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6