4-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)thiomorpholine

• ChemBase编号: 492179
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: n1n(cc(n1)CN1CCSCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)n1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C18H26N6S/c1-15-12-18(2-5-19-15)23-6-3-17(4-7-23)24-14-16(20-21-24)13-22-8-10-25-11-9-22/h2,5,12,14,17H,3-4,6-11,13H2,1H3
• InChIKey: ZYVRSHOKZCEWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9785766
• LogD (pH = 7.4): -0.044866707
• Log P: 1.2358816
• 摩尔折射率: 115.0832 cm^3
• 极化性: 39.31885 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.24
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4