[(3S,5R)-5-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 577618
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H29N3O/c1-15-6-7-20-18(5-4-8-21-20)19(15)13-23-11-16(10-22(2)3)9-17(12-23)14-24/h4-8,16-17,24H,9-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: UFIHPRUZOPPRJF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.882599
• LogD (pH = 7.4): -1.4252651
• Log P: 2.0845332
• 摩尔折射率: 100.035 cm^3
• 极化性: 40.131104 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.61
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5