[4-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 682764
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1[nH]c2c(c1C)cc(cc2)F)C
• InChI: InChI=1S/C18H25FN2O2/c1-13-15-9-14(19)3-4-16(15)20-17(13)10-21(2)11-18(12-22)5-7-23-8-6-18/h3-4,9,20,22H,5-8,10-12H2,1-2H3
• InChIKey: VPGWPZNBOQJEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.055714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0768573
• LogD (pH = 7.4): 0.53044397
• Log P: 2.1085455
• 摩尔折射率: 90.2886 cm^3
• 极化性: 35.621784 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 2.23
• LOG S: -2.44
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5