1-[(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 622532
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N)CCC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C26H30FN5O2/c27-23-4-6-24(7-5-23)32-16-20(13-29-32)15-31-10-11-34-25-8-3-19(12-22(25)18-31)14-30-9-1-2-21(17-30)26(28)33/h3-8,12-13,16,21H,1-2,9-11,14-15,17-18H2,(H2,28,33)
• InChIKey: XBJLQHSZKONSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.05321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2251424
• LogD (pH = 7.4): 1.50565
• Log P: 2.9019122
• 摩尔折射率: 130.8784 cm^3
• 极化性: 50.37498 Å^3
• 极化表面积: 76.62 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: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.06
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 6