3-[(3R,4S)-4-(dimethylamino)-1-(4-methoxyquinoline-2-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 489536
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2nc3c(c(c2)OC)cccc3)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cc(OC)c2c(n1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-23(2)19-10-11-24(14-15(19)7-6-12-25)21(26)18-13-20(27-3)16-8-4-5-9-17(16)22-18/h4-5,8-9,13,15,19,25H,6-7,10-12,14H2,1-3H3/t15-,19+/m1/s1
• InChIKey: OKCNYZURLZHCQH-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-methoxyquinoline-2-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-methoxyquinoline-2-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-methoxyquinolin-2-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8379611
• LogD (pH = 7.4): -0.87570274
• Log P: 1.6156603
• 摩尔折射率: 105.9405 cm^3
• 极化性: 42.133995 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6