2-(1-{[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 463691
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(ccc(c2)F)C)CCC1)C(N)(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C19H26FN5O/c1-13-6-7-15(20)9-16(13)18(26)24-8-4-5-14(10-24)11-25-12-17(22-23-25)19(2,3)21/h6-7,9,12,14H,4-5,8,10-11,21H2,1-3H3
• InChIKey: BWEWXMYFXZWHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32454646
• LogD (pH = 7.4): 1.1538693
• Log P: 2.4951563
• 摩尔折射率: 110.8464 cm^3
• 极化性: 37.497543 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4