1-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 480361
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: N1(C(=O)CCn2ncnc2)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)CCn1cncn1
• InChI: InChI=1S/C18H26N6O2/c1-15-3-2-4-16(21-15)11-22-8-9-23(12-17(22)6-10-25)18(26)5-7-24-14-19-13-20-24/h2-4,13-14,17,25H,5-12H2,1H3
• InChIKey: QLMXNAKWMCFCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5321655
• LogD (pH = 7.4): -0.94957846
• Log P: -0.9336211
• 摩尔折射率: 109.9381 cm^3
• 极化性: 37.77612 Å^3
• 极化表面积: 87.38 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: -1.16
• LOG S: -0.83
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7