1-(1-phenylpiperidin-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 345331
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(CC(C(=O)O)CNCC1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)14-12-18-8-11-20(13-14)16-6-9-19(10-7-16)15-4-2-1-3-5-15/h1-5,14,16,18H,6-13H2,(H,21,22)
• InChIKey: SJMRDTLXNXACRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenylpiperidin-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1-phenylpiperidin-4-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1-phenylpiperidin-4-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9023488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.264831
• LogD (pH = 7.4): -1.4427004
• Log P: -1.4198434
• 摩尔折射率: 87.534 cm^3
• 极化性: 33.83106 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3