1-ethyl-5-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 755518
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-23-9-8-19-16-20(4-5-21(19)23)22(26)25-10-6-18(7-11-25)17(2)24-12-14-27-15-13-24/h4-5,8-9,16-18H,3,6-7,10-15H2,1-2H3
• InChIKey: KGXKNHNVSSRRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-ethyl-5-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 1-ethyl-5-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04343819
• LogD (pH = 7.4): 1.816848
• Log P: 2.6359656
• 摩尔折射率: 109.424 cm^3
• 极化性: 42.997826 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4