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

• ChemBase编号: 587441
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-16-20-12-18(26-2)8-9-21(20)24-22(16)14-25-11-5-7-19(13-25)27-15-17-6-3-4-10-23-17/h3-4,6,8-10,12,19,24H,5,7,11,13-15H2,1-2H3
• InChIKey: ICZMXQHUYKXDDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57696754
• LogD (pH = 7.4): 2.3535755
• Log P: 3.2960174
• 摩尔折射率: 107.2573 cm^3
• 极化性: 42.9124 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.93
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6