1-methyl-3-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 659622
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-22-16-19(18-7-2-3-8-20(18)22)21(25)24-10-5-4-6-17(24)9-11-23-12-14-26-15-13-23/h2-3,7-8,16-17H,4-6,9-15H2,1H3
• InChIKey: SOOQRPNKHNCUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 1-methyl-3-({2-[2-(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): 0.78245527
• LogD (pH = 7.4): 2.1956747
• Log P: 2.3639133
• 摩尔折射率: 104.6842 cm^3
• 极化性: 41.160686 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: 1.46
• LOG S: -3.04
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4