6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 481910
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(CN2CCC(CC2)OCc2ncccc2)(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C17H27N3O3/c21-17(12-18-7-10-22-14-17)13-20-8-4-16(5-9-20)23-11-15-3-1-2-6-19-15/h1-3,6,16,18,21H,4-5,7-14H2
• InChIKey: FNGLIJILJSXZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.293445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.625158
• LogD (pH = 7.4): -2.9332354
• Log P: -0.54984194
• 摩尔折射率: 88.0481 cm^3
• 极化性: 35.1277 Å^3
• 极化表面积: 66.85 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: 2
• Log P: 0.18
• LOG S: 0.49
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 5