ethyl 1-{1-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}piperidine-3-carboxylate

• ChemBase编号: 855148
• 分子式: C26H39N3O5
• 平均质量: 473.60496
• 单一同位素质量: 473.28897136
• SMILES: N1(CC(=O)N2CCC(N3CC(C(=O)OCC)CCC3)CC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CN1CC(C)Oc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C26H39N3O5/c1-4-33-26(31)21-6-5-11-29(17-21)22-9-12-28(13-10-22)25(30)18-27-15-19(2)34-24-14-23(32-3)8-7-20(24)16-27/h7-8,14,19,21-22H,4-6,9-13,15-18H2,1-3H3
• InChIKey: VKLYJLZPMSJQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-[(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.57644
• LogD (pH = 7.4): 0.029043829
• Log P: 1.7212692
• 摩尔折射率: 130.8738 cm^3
• 极化性: 51.359974 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.36
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4