4-{[4-(1,4-oxazepan-4-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 519248
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccccc2)CC1)CN1CCCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCOCCC1)Nc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-21(22-19-5-2-1-3-6-19)26-10-7-18(8-11-26)15-27-17-20(23-24-27)16-25-9-4-13-29-14-12-25/h1-3,5-6,17-18H,4,7-16H2,(H,22,28)
• InChIKey: QCICNTQGMFJRDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46647903
• LogD (pH = 7.4): 1.4550714
• Log P: 1.5065582
• 摩尔折射率: 124.9509 cm^3
• 极化性: 42.815063 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

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