1-[(8-methoxy-2H-chromen-3-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 509837
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(CC3=Cc4c(OC3)c(OC)ccc4)CCC2)ccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H28N4O3/c1-32-24-10-2-6-20-14-19(18-33-25(20)24)16-29-12-4-7-21(17-29)26(31)28-22-8-3-9-23(15-22)30-13-5-11-27-30/h2-3,5-6,8-11,13-15,21H,4,7,12,16-18H2,1H3,(H,28,31)
• InChIKey: LMEIHWVCYYNHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6663049
• LogD (pH = 7.4): 2.4334955
• Log P: 3.4395213
• 摩尔折射率: 130.508 cm^3
• 极化性: 49.712273 Å^3
• 极化表面积: 68.62 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: 4.67
• LOG S: -5.42
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5