(3S,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-methoxypiperidin-4-amine

• ChemBase编号: 534877
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: N1(C[C@@H]([C@@H](CC1)N)OC)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C18H28FN3O/c1-13-11-14(19)3-4-17(13)21-8-5-15(6-9-21)22-10-7-16(20)18(12-22)23-2/h3-4,11,15-16,18H,5-10,12,20H2,1-2H3/t16-,18+/m1/s1
• InChIKey: HRCRNUZGYVPAMD-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-methoxypiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1'-(4-fluoro-2-methylphenyl)-3-methoxy-1,4'-bipiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6575406
• LogD (pH = 7.4): -1.1923645
• Log P: 1.9282287
• 摩尔折射率: 92.4254 cm^3
• 极化性: 35.428585 Å^3
• 极化表面积: 41.73 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.29
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 3