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

• ChemBase编号: 706305
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2c(nccc2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1N)CN1CCOCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(14-25-8-10-27-11-9-25)22-23-19(24)16-5-3-7-26(13-16)12-15-4-2-6-21-18(15)20/h2,4,6,16H,3,5,7-14H2,1H3,(H2,20,21)
• InChIKey: BZEMKCGUTDHRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8604548
• LogD (pH = 7.4): -0.97487885
• Log P: -0.04800675
• 摩尔折射率: 108.5525 cm^3
• 极化性: 40.327126 Å^3
• 极化表面积: 85.33 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: 1
• Log P: 0.1
• LOG S: -2.3
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5