1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 531050
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C(=O)O)CN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCN(CC(C1)C(=O)O)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H27N5O3/c1-2-20-7-4-14(5-8-20)21-9-10-22(12-13(11-21)17(24)25)16(23)15-3-6-18-19-15/h3,6,13-14H,2,4-5,7-12H2,1H3,(H,18,19)(H,24,25)
• InChIKey: ZBJPCVGLCUPMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1301403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.343723
• LogD (pH = 7.4): -3.0083754
• Log P: -2.9215465
• 摩尔折射率: 95.3359 cm^3
• 极化性: 36.0765 Å^3
• 极化表面积: 92.77 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: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.28
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4