N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,4,5-trifluoro-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 382846
• 分子式: C25H30F3N3O
• 平均质量: 445.5204096
• 单一同位素质量: 445.23409726
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)F
• InChI: InChI=1S/C25H30F3N3O/c26-22-13-24(28)23(27)12-21(22)25(32)31(15-18-6-4-10-29-14-18)17-19-7-5-11-30(16-19)20-8-2-1-3-9-20/h4,6,10,12-14,19-20H,1-3,5,7-9,11,15-17H2
• InChIKey: QYIKUIZKYFJZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,4,5-trifluoro-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,4,5-trifluoro-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2,4,5-trifluoro-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): 1.0154635
• LogD (pH = 7.4): 2.0376382
• Log P: 4.534379
• 摩尔折射率: 119.2192 cm^3
• 极化性: 44.887615 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: 4.22
• LOG S: -5.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6