3-chloro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 693059
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H21ClN4O/c1-12-20-17(22-24-12)10-13-6-8-23(9-7-13)11-16-18(19)14-4-2-3-5-15(14)21-16/h2-5,13,21H,6-11H2,1H3
• InChIKey: MVOSFBQJUHNCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 3-chloro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indole
• 别名: 3-chloro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indole

理论计算性质

Provided by Chembridge

• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.91

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.218189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2403731
• LogD (pH = 7.4): 2.947255
• Log P: 3.4141889
• 摩尔折射率: 96.422 cm^3
• 极化性: 37.48779 Å^3
• 极化表面积: 57.95 Å^2