4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 664790
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ncccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccn1)CN1CCOCC1
• InChI: InChI=1S/C19H28N6O/c1-23-18(15-24-9-11-26-12-10-24)21-22-19(23)16-5-4-8-25(13-16)14-17-6-2-3-7-20-17/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: PEQVNNWZCQLQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9215517
• LogD (pH = 7.4): -0.16733494
• Log P: 0.26793355
• 摩尔折射率: 103.0164 cm^3
• 极化性: 39.18254 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.98
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5