N-benzyl-N-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 647675
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27(17-20-7-3-2-4-8-20)22-9-5-16-28(19-22)18-21-10-12-23(13-11-21)29-24-25-14-6-15-26-24/h2-4,6-8,10-15,22H,5,9,16-19H2,1H3
• InChIKey: RZXDPBOJXORDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80725044
• LogD (pH = 7.4): 2.3058105
• Log P: 4.3788877
• 摩尔折射率: 117.2947 cm^3
• 极化性: 45.555084 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -2.45
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7