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

• ChemBase编号: 316329
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1n(cc(n1)CN1CCCOCC1)C1CCN(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCOCCC1)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-21(22-15-18-5-2-1-3-6-18)26-10-7-20(8-11-26)27-17-19(23-24-27)16-25-9-4-13-29-14-12-25/h1-3,5-6,17,20H,4,7-16H2,(H,22,28)
• InChIKey: XZNIYBXINAEWGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2011931
• LogD (pH = 7.4): 0.71110773
• Log P: 0.7528621
• 摩尔折射率: 123.1871 cm^3
• 极化性: 42.903206 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.838377

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.41
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5