N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 704749
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-21(20-18-10-4-5-11-19(18)23-24-20)22-12-14-25-13-6-9-17(15-25)16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,22,26)(H,23,24)
• InChIKey: YFKXQHKXXRIAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.05656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74095446
• LogD (pH = 7.4): 2.5139446
• Log P: 3.3217318
• 摩尔折射率: 105.5899 cm^3
• 极化性: 39.66445 Å^3
• 极化表面积: 61.02 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: 2.47
• LOG S: -3.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5