N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 428733
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C3CCOCC3)CCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-25-20-8-4-3-7-18(20)19(23-25)14-22-21(26)16-6-5-11-24(15-16)17-9-12-27-13-10-17/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3,(H,22,26)
• InChIKey: NRRLKTHTRCPMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.378274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0439482
• LogD (pH = 7.4): -1.0598992
• Log P: 1.406598
• 摩尔折射率: 117.4805 cm^3
• 极化性: 42.311726 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5