(1-{[4-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 821071
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)c2ccc(cc2)Cl)Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c24-20-7-5-18(6-8-20)23(28)26-11-12-29-22-9-4-17(13-19(22)15-26)14-25-10-2-1-3-21(25)16-27/h4-9,13,21,27H,1-3,10-12,14-16H2
• InChIKey: RHLAEWOQNVYLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[4-(4-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[4-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5297922
• LogD (pH = 7.4): 2.275045
• Log P: 3.4319878
• 摩尔折射率: 115.4886 cm^3
• 极化性: 44.39804 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.0
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4