2-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline

• ChemBase编号: 723960
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-21(20-10-9-17-7-2-3-8-19(17)22-20)24-13-6-14-26-18(16-24)15-23-11-4-1-5-12-23/h2-3,7-10,18H,1,4-6,11-16H2
• InChIKey: BKAAHMQENIWOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• IUPAC传统名: 2-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• 别名: 2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27745312
• LogD (pH = 7.4): 1.4763933
• Log P: 2.5849802
• 摩尔折射率: 102.2503 cm^3
• 极化性: 40.81283 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3