2-ethyl-5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 556344
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(Cc2cnc(nc2)CC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-19-21-10-16(11-22-19)13-23-9-3-4-15(12-23)14-24-18-7-5-17(20)6-8-18/h5-8,10-11,15H,2-4,9,12-14H2,1H3
• InChIKey: DHRYMTIGUBMQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 极化性: 35.75226 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0716892
• LogD (pH = 7.4): 2.8172717
• Log P: 3.3881853
• 摩尔折射率: 93.4361 cm^3

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.87