1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azepane

• ChemBase编号: 608677
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(C(=O)N2CCCCCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCCCC1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O2/c1-20-6-7-24(23(18-20)25(29)28-14-4-2-3-5-15-28)30-22-10-16-27(17-11-22)19-21-8-12-26-13-9-21/h6-9,12-13,18,22H,2-5,10-11,14-17,19H2,1H3
• InChIKey: VLNUWCFJVNARGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azepane
• IUPAC传统名: 1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azepane
• 别名: 1-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0129361
• LogD (pH = 7.4): 2.7753966
• Log P: 3.45553
• 摩尔折射率: 121.084 cm^3
• 极化性: 46.466 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5