3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 763460
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(CC2(O)CNCCC2)CCC(CC1)OCc1ncccc1
• Canonical SMILES: OC1(CCCNC1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C17H27N3O2/c21-17(7-3-8-18-13-17)14-20-10-5-16(6-11-20)22-12-15-4-1-2-9-19-15/h1-2,4,9,16,18,21H,3,5-8,10-14H2
• InChIKey: ZPQSEOKFTMNTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4515405
• LogD (pH = 7.4): -2.9698107
• Log P: 0.07445597
• 摩尔折射率: 86.5146 cm^3
• 极化性: 34.430508 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 0.74
• LOG S: 0.25
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5