1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,5-dimethylphenoxy)propan-1-one

• ChemBase编号: 528126
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)C(Oc2c(ccc(c2)C)C)C)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-4-5-14(2)18(10-13)26-15(3)19(25)23-8-6-17(7-9-23)24-12-16(11-20)21-22-24/h4-5,10,12,15,17H,6-9,11,20H2,1-3H3
• InChIKey: KOJXMFGFJVJNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,5-dimethylphenoxy)propan-1-one
• IUPAC传统名: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,5-dimethylphenoxy)propan-1-one
• 别名: 1-(1-{1-[2-(2,5-dimethylphenoxy)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• Acid pKa: 17.290977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97023934
• LogD (pH = 7.4): 0.6953579
• Log P: 1.5936815
• 摩尔折射率: 111.5303 cm^3
• 极化性: 38.642456 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5