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

• ChemBase编号: 565095
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCOCC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCOCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-4-5-19-16(11-15)12-17(13-22-7-9-25-10-8-22)20(21-19)23-6-2-3-18(24)14-23/h4-5,11-12,18,24H,2-3,6-10,13-14H2,1H3
• InChIKey: DBGZAZYDNZRTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-(morpholin-4-ylmethyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-(morpholin-4-ylmethyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-(4-morpholinylmethyl)-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): 1.8654029
• LogD (pH = 7.4): 2.8015032
• Log P: 2.8451822
• 摩尔折射率: 100.8833 cm^3
• 极化性: 39.645164 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: -0.05
• LOG S: -0.64
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3