1-[2-({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 835662
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: n1(c(c(c2c1cccc2)CNCCN1CCC(CC1)O)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCCN1CCC(CC1)O)C
• InChI: InChI=1S/C21H33N3O/c1-16(2)15-24-17(3)20(19-6-4-5-7-21(19)24)14-22-10-13-23-11-8-18(25)9-12-23/h4-7,16,18,22,25H,8-15H2,1-3H3
• InChIKey: APNMOYHTQWZRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}amino)ethyl]piperidin-4-ol
• 别名: 1-(2-{[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]amino}ethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4031476
• LogD (pH = 7.4): 0.4441777
• Log P: 2.6346014
• 摩尔折射率: 105.9265 cm^3
• 极化性: 42.32216 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.57
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7