N-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 562996
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N(c1c(CN(Cc2ccc(F)cc2)CC2OCCC2)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cccnc1NC(=O)C(C)(C)C)CC1CCCO1
• InChI: InChI=1S/C23H30FN3O2/c1-23(2,3)22(28)26-21-18(6-4-12-25-21)15-27(16-20-7-5-13-29-20)14-17-8-10-19(24)11-9-17/h4,6,8-12,20H,5,7,13-16H2,1-3H3,(H,25,26,28)
• InChIKey: GMGMYKYKYHGLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(3-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 11.850798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9891622
• LogD (pH = 7.4): 4.43108
• Log P: 4.6144385
• 摩尔折射率: 114.4064 cm^3
• 极化性: 43.457634 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.07
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8