4-phenyl-1-(pyridin-3-ylmethyl)azepane

• ChemBase编号: 678556
• 分子式: C18H22N2
• 平均质量: 266.38068
• 单一同位素质量: 266.17829871
• SMILES: N1(Cc2cnccc2)CCC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2/c1-2-7-17(8-3-1)18-9-5-12-20(13-10-18)15-16-6-4-11-19-14-16/h1-4,6-8,11,14,18H,5,9-10,12-13,15H2
• InChIKey: IDOKPOLEUROBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(pyridin-3-ylmethyl)azepane
• IUPAC传统名: 4-phenyl-1-(pyridin-3-ylmethyl)azepane
• 别名: 4-phenyl-1-(pyridin-3-ylmethyl)azepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.10782477
• LogD (pH = 7.4): 1.5738906
• Log P: 3.412728
• 摩尔折射率: 83.8304 cm^3
• 极化性: 32.69914 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.43
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3