1-{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid

• ChemBase编号: 785346
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12ccn(c1cccc2CN1CCC(N2CC(C(=O)O)CCC2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C22H31N3O2/c1-2-24-14-10-20-17(5-3-7-21(20)24)15-23-12-8-19(9-13-23)25-11-4-6-18(16-25)22(26)27/h3,5,7,10,14,18-19H,2,4,6,8-9,11-13,15-16H2,1H3,(H,26,27)
• InChIKey: VGLRHUZSPRBYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• 别名: 1'-[(1-ethyl-1H-indol-4-yl)methyl]-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6583462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8984137
• LogD (pH = 7.4): -0.24765651
• Log P: 0.09362927
• 摩尔折射率: 109.0115 cm^3
• 极化性: 43.355213 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.72
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5