ethyl 2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 517477
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C18H25N3O3/c1-3-24-18(22)10-13-6-4-5-9-21(13)12-17-15-11-14(23-2)7-8-16(15)19-20-17/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: ZZFNHFASLYZFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(5-methoxy-1H-indazol-3-yl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 12.078253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17443964
• LogD (pH = 7.4): 1.8586282
• Log P: 2.2893364
• 摩尔折射率: 92.6707 cm^3
• 极化性: 37.12978 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.92
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7