N-cyclopropyl-1-[3-(1H-indol-3-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 768669
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCc1c[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C19H24N4O2/c24-18(8-5-13-11-21-16-4-2-1-3-15(13)16)23-10-9-20-12-17(23)19(25)22-14-6-7-14/h1-4,11,14,17,20-21H,5-10,12H2,(H,22,25)
• InChIKey: IEHZXMLNCXRJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(1H-indol-3-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(1H-indol-3-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(1H-indol-3-yl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.323181
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7417782
• LogD (pH = 7.4): 0.66436774
• Log P: 0.8310435
• 摩尔折射率: 95.1841 cm^3
• 极化性: 38.27191 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.05
• LOG S: -2.58
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5