(3S,4R)-3-methoxy-1-(2-phenylquinoline-4-carbonyl)piperidin-4-amine

• ChemBase编号: 699608
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-27-21-14-25(12-11-18(21)23)22(26)17-13-20(15-7-3-2-4-8-15)24-19-10-6-5-9-16(17)19/h2-10,13,18,21H,11-12,14,23H2,1H3/t18-,21+/m1/s1
• InChIKey: OAPBXIBWKSPNMJ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(2-phenylquinoline-4-carbonyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(2-phenylquinoline-4-carbonyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(2-phenylquinolin-4-yl)carbonyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33833736
• LogD (pH = 7.4): 0.75443435
• Log P: 2.6259782
• 摩尔折射率: 104.8454 cm^3
• 极化性: 43.343636 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3