N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,4-trimethylpyrimidine-5-carboxamide

• ChemBase编号: 506711
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(nc(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C22H29FN4O/c1-16-21(13-24-17(2)25-16)22(28)26(3)14-19-5-4-11-27(15-19)12-10-18-6-8-20(23)9-7-18/h6-9,13,19H,4-5,10-12,14-15H2,1-3H3
• InChIKey: ZMKKRVMOUAWDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,4-trimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,4-trimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,4-trimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58497083
• LogD (pH = 7.4): 1.0853835
• Log P: 2.6591733
• 摩尔折射率: 110.5643 cm^3
• 极化性: 41.449005 Å^3
• 极化表面积: 49.33 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: 2.0
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6