1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 576945
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCCc3cn(nc3)C)CC2)CC1
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H32N6O2/c1-28-17-18(16-26-28)6-11-25-23(31)19-7-12-29(13-8-19)20-9-14-30(15-10-20)24-27-21-4-2-3-5-22(21)32-24/h2-5,16-17,19-20H,6-15H2,1H3,(H,25,31)
• InChIKey: YJJDOENHKSLHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.542582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.135101
• LogD (pH = 7.4): 0.45477098
• Log P: 2.069804
• 摩尔折射率: 135.4479 cm^3
• 极化性: 48.33762 Å^3
• 极化表面积: 79.43 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -5.34
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6