(3S,4R)-3-methoxy-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-4-amine

• ChemBase编号: 822818
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1C[C@@H]([C@@H](CC1)N)OC)c1c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C19H25N3O2/c1-11-5-6-14-15(9-12(2)21-18(14)13(11)3)19(23)22-8-7-16(20)17(10-22)24-4/h5-6,9,16-17H,7-8,10,20H2,1-4H3/t16-,17+/m1/s1
• InChIKey: PFQIZRDEVYKFOY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(2,7,8-trimethylquinolin-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): -1.222175
• LogD (pH = 7.4): -0.12054264
• Log P: 1.7511154
• 摩尔折射率: 94.7551 cm^3
• 极化性: 37.61673 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2