(1-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 381231
• 分子式: C19H28FN3
• 平均质量: 317.4441232
• 单一同位素质量: 317.22672613
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cc2c(n1C)ccc(c2)F)C)C
• InChI: InChI=1S/C19H28FN3/c1-14(21(2)3)15-7-9-23(10-8-15)13-18-12-16-11-17(20)5-6-19(16)22(18)4/h5-6,11-12,14-15H,7-10,13H2,1-4H3
• InChIKey: PAJALXVWDFBPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: (1-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3396387
• LogD (pH = 7.4): -0.95598394
• Log P: 3.2037656
• 摩尔折射率: 95.3657 cm^3
• 极化性: 37.706985 Å^3
• 极化表面积: 11.41 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.21
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4