[(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinoline-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 491318
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H](C[C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C21H29N3O3/c1-23(7-8-27-2)12-16-9-17(15-25)14-24(13-16)21(26)19-10-18-5-3-4-6-20(18)22-11-19/h3-6,10-11,16-17,25H,7-9,12-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PXXIFZAZSORTCI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinoline-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinoline-3-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-3-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4109676
• LogD (pH = 7.4): -0.9221922
• Log P: 0.88073194
• 摩尔折射率: 106.3664 cm^3
• 极化性: 42.145782 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7