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

• ChemBase编号: 736628
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)C2CCCC2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-23(27)19-8-10-24(11-9-19)15-17-6-7-21-20(14-17)16-25(12-13-29-21)22(26)18-4-2-3-5-18/h6-7,14,18-19H,2-5,8-13,15-16H2,1H3
• InChIKey: JVDLCRROIWTCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-cyclopentanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(4-cyclopentanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidine-4-carboxylate
• 别名: methyl 1-{[4-(cyclopentylcarbonyl)-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): 0.35531375
• LogD (pH = 7.4): 2.088289
• Log P: 2.6416757
• 摩尔折射率: 111.661 cm^3
• 极化性: 43.621597 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.97
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4