methyl 4-{[2-oxo-5-(3-phenylpiperidin-1-yl)azepan-1-yl]methyl}benzoate

• ChemBase编号: 790889
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1(C(=O)CCC(N2CC(c3ccccc3)CCC2)CC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CCC1=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-31-26(30)22-11-9-20(10-12-22)18-28-17-15-24(13-14-25(28)29)27-16-5-8-23(19-27)21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-19H2,1H3
• InChIKey: ZZLZHMWVQJFKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-oxo-5-(3-phenylpiperidin-1-yl)azepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[2-oxo-5-(3-phenylpiperidin-1-yl)azepan-1-yl]methyl}benzoate
• 别名: methyl 4-{[2-oxo-5-(3-phenyl-1-piperidinyl)-1-azepanyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40366116
• LogD (pH = 7.4): 1.3473383
• Log P: 3.8595312
• 摩尔折射率: 123.0558 cm^3
• 极化性: 47.640015 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5