4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-oxazepane

• ChemBase编号: 366113
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)N2CCCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCOCCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-27-20-7-8-22(21(17-20)23(26)25-11-4-15-28-16-14-25)29-19-9-12-24(13-10-19)18-5-2-3-6-18/h7-8,17-19H,2-6,9-16H2,1H3
• InChIKey: MNEYUTFLAZTPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-oxazepane
• 别名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.193854
• LogD (pH = 7.4): 0.12712395
• Log P: 2.178863
• 摩尔折射率: 113.6604 cm^3
• 极化性: 44.015648 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5