{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 443341
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2cnc(cc2)OCC)CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-24-18-7-6-15(13-21-18)14-22-11-8-16(9-12-22)19(23)17-5-3-4-10-20-17/h3-7,10,13,16,19,23H,2,8-9,11-12,14H2,1H3
• InChIKey: BVURBVXWLMUSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

Provided by Chembridge

• LOG S: -0.47
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.39

JChem

• 摩尔折射率: 94.1902 cm^3
• 极化性: 36.788563 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.552053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.178471
• LogD (pH = 7.4): 1.5665512
• Log P: 2.0694535