3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 361245
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c([nH]nc1CCC(=O)N1CC(CCc2cc(OC)ccc2)CCC1)N
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-26-16-6-2-4-14(12-16)7-8-15-5-3-11-24(13-15)18(25)10-9-17-21-19(20)23-22-17/h2,4,6,12,15H,3,5,7-11,13H2,1H3,(H3,20,21,22,23)
• InChIKey: XFFNIZWUMAABML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.476857
• LogD (pH = 7.4): 2.4728892
• Log P: 2.5089266
• 摩尔折射率: 102.6003 cm^3
• 极化性: 38.328014 Å^3
• 极化表面积: 97.13 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7