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

• ChemBase编号: 462198
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N2CCCCC2)C1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H27N3O/c1-14-17-10-16(23-2)6-7-18(17)20-19(14)13-21-11-15(12-21)22-8-4-3-5-9-22/h6-7,10,15,20H,3-5,8-9,11-13H2,1-2H3
• InChIKey: WVACPGDGXKWCRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.041625276
• LogD (pH = 7.4): 1.7557714
• Log P: 3.0464087
• 摩尔折射率: 94.9314 cm^3
• 极化性: 38.031937 Å^3
• 极化表面积: 31.5 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: 2.15
• LOG S: -2.31
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4