ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 742010
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1[nH]c2c(c1CCC(=O)NC1CCN(C(=O)OCC)CC1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H28N4O3/c1-2-25-18(24)22-11-9-13(10-12-22)19-17(23)8-7-16-14-5-3-4-6-15(14)20-21-16/h13H,2-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: GRGCBDYDMNERGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.205019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0963494
• LogD (pH = 7.4): 1.0965412
• Log P: 1.0965436
• 摩尔折射率: 95.5573 cm^3
• 极化性: 36.294907 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.01
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6