(3R,4R)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol

• ChemBase编号: 637791
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C14H20N2O3/c1-9-10(4-3-5-13(9)19-2)14(18)16-7-6-11(15)12(17)8-16/h3-5,11-12,17H,6-8,15H2,1-2H3/t11-,12-/m1/s1
• InChIKey: VVIDBZWMIQIZAW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8305342
• LogD (pH = 7.4): -1.8222412
• Log P: 0.14787148
• 摩尔折射率: 72.9131 cm^3
• 极化性: 28.080482 Å^3
• 极化表面积: 75.79 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: 2
• Log P: -0.01
• LOG S: -2.43
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2