1-[6-methyl-3-(1,4-oxazepan-4-ylmethyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 859246
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCCOCC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCOCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-5-6-20-17(12-16)13-18(14-23-7-3-10-26-11-9-23)21(22-20)24-8-2-4-19(25)15-24/h5-6,12-13,19,25H,2-4,7-11,14-15H2,1H3
• InChIKey: RSTFQZMCUIIUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-(1,4-oxazepan-4-ylmethyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-(1,4-oxazepan-4-ylmethyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-(1,4-oxazepan-4-ylmethyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5691086
• LogD (pH = 7.4): 2.3194466
• Log P: 2.9051418
• 摩尔折射率: 105.7487 cm^3
• 极化性: 41.49016 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 1.19
• LOG S: -1.8
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3