(1H-indol-5-ylmethyl)(methyl)[2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 843687
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(CN(Cc2cc3c([nH]cc3)cc2)C)C)CCOCC1
• Canonical SMILES: CN(CC(N1CCOCC1)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H25N3O/c1-14(20-7-9-21-10-8-20)12-19(2)13-15-3-4-17-16(11-15)5-6-18-17/h3-6,11,14,18H,7-10,12-13H2,1-2H3
• InChIKey: KTUIJPBURSEKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-5-ylmethyl)(methyl)[2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: (1H-indol-5-ylmethyl)(methyl)[2-(morpholin-4-yl)propyl]amine
• 别名: (1H-indol-5-ylmethyl)methyl(2-morpholin-4-ylpropyl)amine

理论计算性质

JChem

• Acid pKa: 16.40848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0858517
• LogD (pH = 7.4): 0.40201223
• Log P: 2.2301238
• 摩尔折射率: 87.1996 cm^3
• 极化性: 35.17723 Å^3
• 极化表面积: 31.5 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.77
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 5