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

• ChemBase编号: 697043
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2ncccc2C)CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H23N3O/c1-14-5-4-10-20-17(14)13-21-11-7-15(8-12-21)18(22)16-6-2-3-9-19-16/h2-6,9-10,15,18,22H,7-8,11-13H2,1H3
• InChIKey: GIFBAKFIQVJOFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.73

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.552053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16905743
• LogD (pH = 7.4): 1.5038866
• Log P: 1.8707527
• 摩尔折射率: 87.1839 cm^3
• 极化性: 34.199368 Å^3
• 极化表面积: 49.25 Å^2