N-(2-methylphenyl)-4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 827310
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: n1n(cc(n1)CN1CCSCC1)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCSCC1)Nc1ccccc1C
• InChI: InChI=1S/C20H28N6OS/c1-16-4-2-3-5-19(16)21-20(27)25-8-6-18(7-9-25)26-15-17(22-23-26)14-24-10-12-28-13-11-24/h2-5,15,18H,6-14H2,1H3,(H,21,27)
• InChIKey: SCAFJWRLDJAOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-4-[4-(thiomorpholin-4-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2-methylphenyl)-4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3125983
• LogD (pH = 7.4): 2.0533483
• Log P: 2.0790782
• 摩尔折射率: 126.5943 cm^3
• 极化性: 43.339607 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.42
• LOG S: -2.48
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4