6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 423365
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C1(CN2CCC(Oc3cnccc3)CC2)(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H25N3O3/c20-16(11-18-6-9-21-13-16)12-19-7-3-14(4-8-19)22-15-2-1-5-17-10-15/h1-2,5,10,14,18,20H,3-4,6-9,11-13H2
• InChIKey: JHUDQUBQCDNQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.503593
• LogD (pH = 7.4): -2.8017519
• Log P: -0.66476184
• 摩尔折射率: 83.4664 cm^3
• 极化性: 33.278675 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: 0.08
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 4