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

• ChemBase编号: 342144
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-15(24)21-18-6-4-16(5-7-18)13-22-11-8-19(9-12-22)23-10-2-3-17(14-23)20(25)26/h4-7,17,19H,2-3,8-14H2,1H3,(H,21,24)(H,25,26)
• InChIKey: VHULEQZWTOLTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• 别名: 1'-[4-(acetylamino)benzyl]-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.689241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7548523
• LogD (pH = 7.4): -1.4454956
• Log P: -1.337929
• 摩尔折射率: 103.1427 cm^3
• 极化性: 39.410683 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5