4-(1-acetylpiperidin-4-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 480481
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H37N3O4/c1-22(32)29-15-12-25(13-16-29)31-19-27(35-21-24-9-6-10-26(17-24)34-2)18-30(28(33)20-31)14-11-23-7-4-3-5-8-23/h3-10,17,25,27H,11-16,18-21H2,1-2H3
• InChIKey: MMIGKFFVDYTDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-acetylpiperidin-4-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-acetylpiperidin-4-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-(1-acetyl-4-piperidinyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.049834695
• LogD (pH = 7.4): 1.6618887
• Log P: 1.9834656
• 摩尔折射率: 136.5987 cm^3
• 极化性: 53.236702 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.04
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7