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

• ChemBase编号: 578616
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cn1c(CN2CCCCC2CCN2CCOCC2)cc2c1cccc2
• InChI: InChI=1S/C21H31N3O/c1-22-20(16-18-6-2-3-8-21(18)22)17-24-10-5-4-7-19(24)9-11-23-12-14-25-15-13-23/h2-3,6,8,16,19H,4-5,7,9-15,17H2,1H3
• InChIKey: KCWMCZHZOKYPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-methyl-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)indole
• 别名: 1-methyl-2-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1534259
• LogD (pH = 7.4): 0.8076888
• Log P: 2.9273188
• 摩尔折射率: 104.2326 cm^3
• 极化性: 41.73966 Å^3
• 极化表面积: 20.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.06
• 极化表面积: 20.64 Å^2