2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 616480
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCN1C(=O)CCCCC1)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)CC(=O)O)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H31N5O3/c1-22-10-6-15(7-11-22)13-16-20-17(24(21-16)14-19(26)27)8-12-23-9-4-2-3-5-18(23)25/h15H,2-14H2,1H3,(H,26,27)
• InChIKey: RRBYICPDFOKRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(2-oxoazepan-1-yl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.491652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9833008
• LogD (pH = 7.4): -1.9898977
• Log P: -1.981246
• 摩尔折射率: 114.0835 cm^3
• 极化性: 39.315903 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.78
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7