1-ethyl-6-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1H-indole

• ChemBase编号: 578771
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(N(CC1)C)c1ccccc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3/c1-3-25-12-11-20-10-9-18(15-21(20)25)16-24-14-13-23(2)22(17-24)19-7-5-4-6-8-19/h4-12,15,22H,3,13-14,16-17H2,1-2H3
• InChIKey: NGCFKIXPXHBZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1H-indole
• IUPAC传统名: 1-ethyl-6-[(4-methyl-3-phenylpiperazin-1-yl)methyl]indole
• 别名: 1-ethyl-6-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1402206
• LogD (pH = 7.4): 2.8190138
• Log P: 4.2252483
• 摩尔折射率: 105.6654 cm^3
• 极化性: 42.250793 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: 3.37
• LOG S: -3.5
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4