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

• ChemBase编号: 342916
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C28H37N3O3/c32-21-26-6-2-5-15-30(26)19-22-7-12-27-24(18-22)20-31(16-17-34-27)28(33)23-8-10-25(11-9-23)29-13-3-1-4-14-29/h7-12,18,26,32H,1-6,13-17,19-21H2
• InChIKey: CEMHZMCNOFPWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({4-[4-(piperidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-({4-[4-(piperidin-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol
• 别名: [1-({4-[4-(1-piperidinyl)benzoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8695573
• LogD (pH = 7.4): 2.6292233
• Log P: 3.786353
• 摩尔折射率: 137.2544 cm^3
• 极化性: 52.14441 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.92
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5