1-(2-{methyl[(1-methyl-1H-indol-6-yl)methyl]amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 735088
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: n1(c2c(cc1)ccc(c2)CN(CCC1(O)CCCC1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)n(C)cc2)CCC1(O)CCCC1
• InChI: InChI=1S/C18H26N2O/c1-19(12-10-18(21)8-3-4-9-18)14-15-5-6-16-7-11-20(2)17(16)13-15/h5-7,11,13,21H,3-4,8-10,12,14H2,1-2H3
• InChIKey: KUKJJGDGOVWKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[(1-methyl-1H-indol-6-yl)methyl]amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{methyl[(1-methylindol-6-yl)methyl]amino}ethyl)cyclopentan-1-ol
• 别名: 1-(2-{methyl[(1-methyl-1H-indol-6-yl)methyl]amino}ethyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.32894588
• LogD (pH = 7.4): 1.2515541
• Log P: 2.8854089
• 摩尔折射率: 88.0444 cm^3
• 极化性: 35.345654 Å^3
• 极化表面积: 28.4 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -2.98
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 5