1-(2-{[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 642898
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(CCC1(O)CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C19H28N2O2/c1-14-16-12-15(23-3)6-7-17(16)20-18(14)13-21(2)11-10-19(22)8-4-5-9-19/h6-7,12,20,22H,4-5,8-11,13H2,1-3H3
• InChIKey: CZJKCWIZIANCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.739542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18285076
• LogD (pH = 7.4): 1.4728482
• Log P: 2.937484
• 摩尔折射率: 94.5296 cm^3
• 极化性: 37.831318 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 3.14
• LOG S: -3.18
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6