ethyl 4-{3-[(1H-indazol-3-ylformamido)methyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 597813
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N5O3/c1-2-30-22(29)26-12-9-17(10-13-26)27-11-5-6-16(15-27)14-23-21(28)20-18-7-3-4-8-19(18)24-25-20/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3,(H,23,28)(H,24,25)
• InChIKey: PLHAHICDENHDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(1H-indazol-3-ylformamido)methyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(1H-indazol-3-ylformamido)methyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-{[(1H-indazol-3-ylcarbonyl)amino]methyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 9.258674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7262058
• LogD (pH = 7.4): -0.17515497
• Log P: 1.0613692
• 摩尔折射率: 115.941 cm^3
• 极化性: 45.23808 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.84
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4