1-methyl-2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 334904
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: Cn1c(CN2CCN(CC2)C2CCOCC2)cc2c1cccc2
• InChI: InChI=1S/C19H27N3O/c1-20-18(14-16-4-2-3-5-19(16)20)15-21-8-10-22(11-9-21)17-6-12-23-13-7-17/h2-5,14,17H,6-13,15H2,1H3
• InChIKey: BVOPMMDPTMFJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}indole
• 别名: 1-methyl-2-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-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): -1.1740944
• LogD (pH = 7.4): 0.4701808
• Log P: 1.9653875
• 摩尔折射率: 94.987 cm^3
• 极化性: 38.046383 Å^3
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.12
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 3