1-methyl-6-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 824682
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H25N3/c1-19-10-7-16-6-5-15(11-18(16)19)12-20-13-17(14-20)21-8-3-2-4-9-21/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3
• InChIKey: YHXYLXLNLPPSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}indole
• 别名: 1-methyl-6-[(3-piperidin-1-ylazetidin-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): -0.017867893
• LogD (pH = 7.4): 1.6937218
• Log P: 2.9943335
• 摩尔折射率: 88.4462 cm^3
• 极化性: 35.556313 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: 2.17
• LOG S: -2.11
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3