N-[2-(morpholin-4-yl)ethyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 720830
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(22-8-11-23-12-14-26-15-13-23)21(24-9-4-1-5-10-24)16-18-6-2-3-7-19(18)17-21/h2-3,6-7H,1,4-5,8-17H2,(H,22,25)
• InChIKey: HTVYOCCNZATJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[2-(4-morpholinyl)ethyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5883045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0650188
• LogD (pH = 7.4): 1.0969187
• Log P: 2.0763335
• 摩尔折射率: 104.4144 cm^3
• 极化性: 40.71732 Å^3
• 极化表面积: 44.81 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: 1.77
• LOG S: -3.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5