1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 507229
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C21H25N5O2/c1-28-19-6-2-4-16(10-19)7-8-17-5-3-9-25(13-17)20(27)11-18-12-22-21-23-15-24-26(21)14-18/h2,4,6,10,12,14-15,17H,3,5,7-9,11,13H2,1H3
• InChIKey: SAHITDCYVSGOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• 别名: 6-(2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5713184
• LogD (pH = 7.4): 2.5713193
• Log P: 2.5713193
• 摩尔折射率: 118.9019 cm^3
• 极化性: 40.609707 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.63
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5