1-methyl-5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1H-indole

• ChemBase编号: 469979
• 分子式: C16H20N2
• 平均质量: 240.3434
• 单一同位素质量: 240.16264865
• SMILES: n1(c2c(cc1)cc(CN1CC=C(CC1)C)cc2)C
• Canonical SMILES: CC1=CCN(CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C16H20N2/c1-13-5-9-18(10-6-13)12-14-3-4-16-15(11-14)7-8-17(16)2/h3-5,7-8,11H,6,9-10,12H2,1-2H3
• InChIKey: JBYVXNBBAGFMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1H-indole
• IUPAC传统名: 1-methyl-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole
• 别名: 1-methyl-5-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.006154966
• LogD (pH = 7.4): 1.6425959
• Log P: 3.1247938
• 摩尔折射率: 77.9705 cm^3
• 极化性: 30.868732 Å^3
• 极化表面积: 8.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.91
• 极化表面积: 8.17 Å^2
• 可自由旋转的化学键: 2