N-cyclopropyl-4-(1H-indol-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 487834
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C17H22N4O/c22-17(20-13-5-6-13)16-11-21(8-7-18-16)10-14-9-12-3-1-2-4-15(12)19-14/h1-4,9,13,16,18-19H,5-8,10-11H2,(H,20,22)
• InChIKey: ZYAWAMVCRRMESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(1H-indol-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(1H-indol-2-ylmethyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(1H-indol-2-ylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.28945
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6372744
• LogD (pH = 7.4): 0.12083997
• Log P: 0.96971494
• 摩尔折射率: 86.0801 cm^3
• 极化性: 34.927937 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.65
• LOG S: -1.93
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4