5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine

• ChemBase编号: 830654
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(Cc2cnc(nc2)COC)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-24-14-19-21-11-17(12-22-19)13-23-8-6-16(7-9-23)10-15-2-4-18(20)5-3-15/h2-5,11-12,16H,6-10,13-14H2,1H3
• InChIKey: QRSUCDMWGBESHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• 别名: 5-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5976638
• LogD (pH = 7.4): 2.3740141
• Log P: 3.0847347
• 摩尔折射率: 93.9458 cm^3
• 极化性: 35.764183 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.61
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6