4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-N,N-dimethylaniline

• ChemBase编号: 402722
• 分子式: C25H29FN4
• 平均质量: 404.5229632
• 单一同位素质量: 404.23762517
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C25H29FN4/c1-18-27-15-24(20-8-10-22(26)11-9-20)25(28-18)21-5-4-14-30(17-21)16-19-6-12-23(13-7-19)29(2)3/h6-13,15,21H,4-5,14,16-17H2,1-3H3
• InChIKey: IPMZOHIGXQFIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-N,N-dimethylaniline
• 别名: 4-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6831089
• LogD (pH = 7.4): 3.2814991
• Log P: 5.057746
• 摩尔折射率: 121.9043 cm^3
• 极化性: 47.113693 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.01
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4