2,2,6,6-tetramethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 619903
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: [nH]1c2c(c(c1)CCNC1CC(NC(C1)(C)C)(C)C)cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CCNC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H31N3/c1-14-7-6-8-17-15(13-22-18(14)17)9-10-21-16-11-19(2,3)23-20(4,5)12-16/h6-8,13,16,21-23H,9-12H2,1-5H3
• InChIKey: IAJPUPZUCSUAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 2,2,6,6-tetramethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidin-4-amine
• 别名: 2,2,6,6-tetramethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.488483
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -2.6103451
• LogD (pH = 7.4): -0.7841052
• Log P: 3.4705007
• 摩尔折射率: 98.4591 cm^3
• 极化性: 39.92093 Å^3
• 极化表面积: 39.85 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: 3
• Log P: 4.25
• LOG S: -4.11
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4