{4-[2-chloro-5-(piperidin-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 607925
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C18H25ClN2O3/c19-17-5-4-15(20-6-2-1-3-7-20)10-16(17)18(23)21-8-9-24-13-14(11-21)12-22/h4-5,10,14,22H,1-3,6-9,11-13H2
• InChIKey: HWDNUPRSNCUVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-chloro-5-(piperidin-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-chloro-5-(piperidin-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(2-chloro-5-piperidin-1-ylbenzoyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9698436
• LogD (pH = 7.4): 1.9787614
• Log P: 1.9788762
• 摩尔折射率: 96.2294 cm^3
• 极化性: 36.32128 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3