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

• ChemBase编号: 356042
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1N)CN1CCOCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(14-26-9-11-27-12-10-26)22-23-19(24)15-4-7-25(8-5-15)13-16-3-2-6-21-18(16)20/h2-3,6,15H,4-5,7-14H2,1H3,(H2,20,21)
• InChIKey: NWWZBMUUTGOUBU-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.21
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.8151338
• LogD (pH = 7.4): -0.9330098
• Log P: -0.20391421
• 摩尔折射率: 108.7065 cm^3
• 极化性: 40.327423 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
• 质子受体: 7