methyl 1-{[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 313533
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(C(=O)CC2CCCCC2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C25H36N2O4/c1-30-25(29)21-9-11-26(12-10-21)17-20-7-8-23-22(15-20)18-27(13-14-31-23)24(28)16-19-5-3-2-4-6-19/h7-8,15,19,21H,2-6,9-14,16-18H2,1H3
• InChIKey: LHOPHGRLZIXQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(2-cyclohexylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[4-(cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9884836
• LogD (pH = 7.4): 2.721459
• Log P: 3.2748458
• 摩尔折射率: 120.8371 cm^3
• 极化性: 47.301266 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5