(3S,4R)-4-(hydroxymethyl)-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 818677
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1C[C@H]([C@H](CC1)CO)O)N1CCOCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-15-2-3-16-11-18(12-23-5-4-17(14-25)20(26)13-23)21(22-19(16)10-15)24-6-8-27-9-7-24/h2-3,10-11,17,20,25-26H,4-9,12-14H2,1H3/t17-,20-/m1/s1
• InChIKey: DPFARGPWVUGGOH-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[7-methyl-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.67168677
• LogD (pH = 7.4): 1.1078314
• Log P: 1.8150331
• 摩尔折射率: 107.1848 cm^3
• 极化性: 42.09277 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -0.41
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4