1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azepane

• ChemBase编号: 524278
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C(=O)(N1CCCCCC1)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)N1CCCCCC1
• InChI: InChI=1S/C23H34N2O2/c26-23(25-14-5-1-2-6-15-25)19-8-7-11-22(18-19)27-21-12-16-24(17-13-21)20-9-3-4-10-20/h7-8,11,18,20-21H,1-6,9-10,12-17H2
• InChIKey: WWJDRICYNPUTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azepane
• IUPAC传统名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azepane
• 别名: 1-{3-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40744075
• LogD (pH = 7.4): 1.7003025
• Log P: 3.7900097
• 摩尔折射率: 110.0003 cm^3
• 极化性: 42.64444 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4