1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 837436
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(CN2CCC(C(=O)NCc3ncccc3)CC2)(O)CNCCOC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1(O)CNCCOC1)NCc1ccccn1
• InChI: InChI=1S/C18H28N4O3/c23-17(21-11-16-3-1-2-6-20-16)15-4-8-22(9-5-15)13-18(24)12-19-7-10-25-14-18/h1-3,6,15,19,24H,4-5,7-14H2,(H,21,23)
• InChIKey: FFVLOWVWWLXLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.287488
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.1364465
• LogD (pH = 7.4): -3.431861
• Log P: -1.021184
• 摩尔折射率: 94.6734 cm^3
• 极化性: 37.494556 Å^3
• 极化表面积: 86.72 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: 6
• 质子供体: 3
• Log P: -1.03
• LOG S: -0.33
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5