1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperidine-4-carboxylic acid

• ChemBase编号: 480188
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-14-17(19(24)23-10-7-16(8-11-23)20(25)26)5-2-6-18(14)22-13-15-4-3-9-21-12-15/h2-6,9,12,16,22H,7-8,10-11,13H2,1H3,(H,25,26)
• InChIKey: RFPZNDZLOCSSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperidine-4-carboxylic acid
• 别名: 1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.137742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52237207
• LogD (pH = 7.4): -1.1374778
• Log P: 0.84714997
• 摩尔折射率: 101.0024 cm^3
• 极化性: 37.44124 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.78
• LOG S: -1.15
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5