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

• ChemBase编号: 400959
• 分子式: C29H37N3O5
• 平均质量: 507.62118
• 单一同位素质量: 507.2733213
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C29H37N3O5/c1-22(33)30-15-12-25(13-16-30)29(35)32-19-27(37-21-24-9-6-10-26(17-24)36-2)18-31(28(34)20-32)14-11-23-7-4-3-5-8-23/h3-10,17,25,27H,11-16,18-21H2,1-2H3
• InChIKey: NGUFDGLQWCYGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445051
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6701791
• LogD (pH = 7.4): 1.6701796
• Log P: 1.6701796
• 摩尔折射率: 141.1451 cm^3
• 极化性: 54.76968 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.13
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7