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

• ChemBase编号: 742760
• 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)NCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCSCC1)NCc1ccccc1
• InChI: InChI=1S/C20H28N6OS/c27-20(21-14-17-4-2-1-3-5-17)25-8-6-19(7-9-25)26-16-18(22-23-26)15-24-10-12-28-13-11-24/h1-5,16,19H,6-15H2,(H,21,27)
• InChIKey: CWWBTRJPCNULJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5060816
• LogD (pH = 7.4): 1.2468317
• Log P: 1.2725616
• 摩尔折射率: 124.6073 cm^3
• 极化性: 43.425198 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5