1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 356423
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C18H27N3/c1-14-7-8-18-15(10-14)11-17(20(18)4)13-21-9-5-6-16(12-21)19(2)3/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3
• InChIKey: ZALZOCLZPTXPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-[(1,5-dimethylindol-2-yl)methyl]-N,N-dimethylpiperidin-3-amine
• 别名: 1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.55421495
• LogD (pH = 7.4): 0.89246273
• Log P: 3.1547122
• 摩尔折射率: 90.7329 cm^3
• 极化性: 36.22018 Å^3
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.67
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3