(3S,4R)-3-methoxy-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-amine

• ChemBase编号: 717241
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H24N2O3/c1-10-7-12(8-11(2)15(10)21-4)16(19)18-6-5-13(17)14(9-18)20-3/h7-8,13-14H,5-6,9,17H2,1-4H3/t13-,14+/m1/s1
• InChIKey: JYFUDNBJDMEFQE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6597067
• LogD (pH = 7.4): -0.5671221
• Log P: 1.3044194
• 摩尔折射率: 82.7055 cm^3
• 极化性: 31.751305 Å^3
• 极化表面积: 64.79 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: 1.03
• LOG S: -2.21
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3