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

• ChemBase编号: 377952
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C24H29N5O/c1-2-29(18-21-10-14-25-15-11-21)22-5-3-16-28(19-22)17-20-6-8-23(9-7-20)30-24-26-12-4-13-27-24/h4,6-15,22H,2-3,5,16-19H2,1H3
• InChIKey: REKMJUFZYCVWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.02484777
• LogD (pH = 7.4): 1.636383
• Log P: 3.518023
• 摩尔折射率: 119.8864 cm^3
• 极化性: 46.478313 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.75
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7