1-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 787008
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(N2CCC(C(=O)O)CC2)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H29N3O2/c1-22-9-4-17-3-2-16(14-20(17)22)15-23-10-7-19(8-11-23)24-12-5-18(6-13-24)21(25)26/h2-4,9,14,18-19H,5-8,10-13,15H2,1H3,(H,25,26)
• InChIKey: WIVOFSIUDBQGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{1-[(1-methylindol-6-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• 别名: 1'-[(1-methyl-1H-indol-6-yl)methyl]-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0243278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0501654
• LogD (pH = 7.4): -0.58451
• Log P: -0.41760617
• 摩尔折射率: 104.4169 cm^3
• 极化性: 41.509422 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.13
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4