N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}benzamide

• ChemBase编号: 447882
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(NC(=O)c3ccccc3)CC1)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1ccccc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H28N4O2/c27-21(11-10-20-18-8-4-5-9-19(18)24-25-20)26-14-12-17(13-15-26)23-22(28)16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,23,28)(H,24,25)
• InChIKey: JSDBCNMJISLVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}benzamide
• IUPAC传统名: N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}benzamide
• 别名: N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.947904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9744244
• LogD (pH = 7.4): 1.9746165
• Log P: 1.9746189
• 摩尔折射率: 109.8556 cm^3
• 极化性: 41.25738 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5