N,N-diethyl-1-{[4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 508403
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4ccncc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccncc1)CC
• InChI: InChI=1S/C26H36N4O2/c1-3-30(4-2)26(31)23-6-5-13-28(19-23)18-22-7-8-25-24(16-22)20-29(14-15-32-25)17-21-9-11-27-12-10-21/h7-12,16,23H,3-6,13-15,17-20H2,1-2H3
• InChIKey: ISBQJDGNPJIEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[4-(4-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7797476
• LogD (pH = 7.4): 1.1780577
• Log P: 2.6166873
• 摩尔折射率: 129.434 cm^3
• 极化性: 50.124928 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.48
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5