[(3R,5R)-1-(2-methoxyquinoline-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 373120
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-28-21-11-19(18-6-2-3-7-20(18)23-21)22(27)25-13-16(10-17(14-25)15-26)12-24-8-4-5-9-24/h2-3,6-7,11,16-17,26H,4-5,8-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: GUBVWRSGPLEHSW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-methoxyquinoline-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-methoxyquinoline-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(2-methoxyquinolin-4-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6150327
• LogD (pH = 7.4): -0.33047217
• Log P: 1.7702912
• 摩尔折射率: 109.6406 cm^3
• 极化性: 43.245396 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.89
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5