1-ethyl-4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 372998
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c12ccn(c1cccc2CN1CC(OCc2ncccc2)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-2-25-14-11-21-18(7-5-10-22(21)25)15-24-13-6-9-20(16-24)26-17-19-8-3-4-12-23-19/h3-5,7-8,10-12,14,20H,2,6,9,13,15-17H2,1H3
• InChIKey: XNXGMBFRLZTMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}indole
• 别名: 1-ethyl-4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41016072
• LogD (pH = 7.4): 2.0217245
• Log P: 3.6007502
• 摩尔折射率: 105.5207 cm^3
• 极化性: 42.270493 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6