2-{3-[4-(1H-1,2,3-benzotriazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 835473
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1n(c2c(n1)cccc2)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)n1nnc2c1cccc2
• InChI: InChI=1S/C19H26N6O2/c20-18(26)13-23-9-3-4-14(12-23)19(27)24-10-7-15(8-11-24)25-17-6-2-1-5-16(17)21-22-25/h1-2,5-6,14-15H,3-4,7-13H2,(H2,20,26)
• InChIKey: SFEXEJNTBNRNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1H-1,2,3-benzotriazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(1,2,3-benzotriazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0140493
• LogD (pH = 7.4): -0.37053183
• Log P: -0.0077673174
• 摩尔折射率: 112.4755 cm^3
• 极化性: 40.19749 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4