5-methoxy-3-methyl-2-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 332719
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(C1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H21N3O/c1-13-17-9-16(23-2)3-4-18(17)21-19(13)12-22-10-15(11-22)14-5-7-20-8-6-14/h3-9,15,21H,10-12H2,1-2H3
• InChIKey: YLGZDJAVWGSBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[3-(4-pyridinyl)-1-azetidinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053217728
• LogD (pH = 7.4): 1.8620918
• Log P: 2.5730457
• 摩尔折射率: 92.32 cm^3
• 极化性: 36.637306 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -0.91
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4