(3S,4R)-3-methoxy-1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-amine

• ChemBase编号: 696192
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C15H20N4O2/c1-18-12-6-4-3-5-10(12)14(17-18)15(20)19-8-7-11(16)13(9-19)21-2/h3-6,11,13H,7-9,16H2,1-2H3/t11-,13+/m1/s1
• InChIKey: FQOQHCIVPKMDIC-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(1-methylindazole-3-carbonyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(1-methyl-1H-indazol-3-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): -2.6962898
• LogD (pH = 7.4): -1.6037049
• Log P: 0.26783612
• 摩尔折射率: 91.019 cm^3
• 极化性: 31.783272 Å^3
• 极化表面积: 73.38 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: -0.9
• LOG S: -1.84
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2