N-(2-methyl-1-benzofuran-7-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 774494
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C19H22N4O2/c1-12-11-20-22-17(12)14-6-8-23(9-7-14)19(24)21-16-5-3-4-15-10-13(2)25-18(15)16/h3-5,10-11,14H,6-9H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: XRANKVFKHNGXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-7-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-7-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-7-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472099
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9020417
• LogD (pH = 7.4): 2.902089
• Log P: 2.9021251
• 摩尔折射率: 98.4982 cm^3
• 极化性: 37.28677 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.16
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2