4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 502630
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2ccc(CN3CCCCCC3)cc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(22-12-9-20-17(14-22)19(24)25)16-7-5-15(6-8-16)13-21-10-3-1-2-4-11-21/h5-8,17,20H,1-4,9-14H2,(H,24,25)
• InChIKey: NZAAZPPESUJMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3358686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3428454
• LogD (pH = 7.4): -1.6277189
• Log P: -1.1955256
• 摩尔折射率: 96.8008 cm^3
• 极化性: 37.36654 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -4.36
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4