(3S,4R)-3-methoxy-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-4-amine

• ChemBase编号: 372255
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)cccc1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-27-18-13-25(12-11-17(18)22)21(26)16-10-6-5-9-15(16)20-23-19(24-28-20)14-7-3-2-4-8-14/h2-10,17-18H,11-13,22H2,1H3/t17-,18+/m1/s1
• InChIKey: LNXWAOXAFZNDKW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5601904
• LogD (pH = 7.4): 0.6703864
• Log P: 2.5520608
• 摩尔折射率: 127.2887 cm^3
• 极化性: 41.369972 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4