2-(piperidin-1-yl)-N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 652754
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCc1cnccn1
• InChI: InChI=1S/C21H26N4O/c26-20(24-9-8-19-16-22-10-11-23-19)21(25-12-4-1-5-13-25)14-17-6-2-3-7-18(17)15-21/h2-3,6-7,10-11,16H,1,4-5,8-9,12-15H2,(H,24,26)
• InChIKey: QRFHLPMYZCPPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(1-piperidinyl)-N-[2-(2-pyrazinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.128586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8239576
• LogD (pH = 7.4): 0.948368
• Log P: 1.8838023
• 摩尔折射率: 101.7968 cm^3
• 极化性: 39.662533 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5