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

• ChemBase编号: 416445
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cn1c(CN2CCC(CC2)OCc2cccnc2)cc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-23-19(13-18-6-2-3-7-21(18)23)15-24-11-8-20(9-12-24)25-16-17-5-4-10-22-14-17/h2-7,10,13-14,20H,8-9,11-12,15-16H2,1H3
• InChIKey: SUVHYISFUOFHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4209272
• LogD (pH = 7.4): 1.3502853
• Log P: 2.6250687
• 摩尔折射率: 101.3926 cm^3
• 极化性: 40.4233 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.74
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5