N-benzyl-N-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 670333
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: c1(ncc(CN2CC(N(Cc3ccccc3)C)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C25H30N4/c1-20-9-6-7-13-24(20)25-26-15-22(16-27-25)18-29-14-8-12-23(19-29)28(2)17-21-10-4-3-5-11-21/h3-7,9-11,13,15-16,23H,8,12,14,17-19H2,1-2H3
• InChIKey: TVQVVMBBDRTXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4165325
• LogD (pH = 7.4): 2.9563973
• Log P: 4.9923425
• 摩尔折射率: 131.5602 cm^3
• 极化性: 47.326595 Å^3
• 极化表面积: 32.26 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: 4.58
• LOG S: -3.31
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6