1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 728397
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H26N4O2/c29-24(26-20-6-8-21(9-7-20)28-14-3-12-25-28)22-4-1-2-13-27(22)17-18-5-10-23-19(16-18)11-15-30-23/h3,5-10,12,14,16,22H,1-2,4,11,13,15,17H2,(H,26,29)
• InChIKey: VSVSKAQCOIPQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.094328
• LogD (pH = 7.4): 3.6193273
• Log P: 3.857286
• 摩尔折射率: 118.9844 cm^3
• 极化性: 45.4385 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: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5